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Isothiocyanates

Organosulfur compounds that contain a sulfur atom bonded to a carbon atom that is bonded to a nitrogen atom via two double bonds in the following structure: S=C=N.
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1 – 15 of 83 results
1

1-Propyl isothiocyanate, 97%

CAS: 628-30-8 Molecular Formula: C4H7NS Molecular Weight (g/mol): 101.167 MDL Number: MFCD00004823 InChI Key: KKASGUHLXWAKEZ-UHFFFAOYSA-N Synonym: propyl isothiocyanate,propylisothiocyanate,propane, 1-isothiocyanato,n-propyl isothiocyanate,isothiocyanic acid propyl ester,isothiocyanic acid, propyl ester,isothiocyanic acid n-propyl ester,1-propyl isothiocyanate,propanisothiocyanate,1-isothiocyanatopropan PubChem CID: 69403 IUPAC Name: 1-isothiocyanatopropane SMILES: CCCN=C=S

PubChem CID 69403
CAS 628-30-8
Molecular Weight (g/mol) 101.167
MDL Number MFCD00004823
SMILES CCCN=C=S
Synonym propyl isothiocyanate,propylisothiocyanate,propane, 1-isothiocyanato,n-propyl isothiocyanate,isothiocyanic acid propyl ester,isothiocyanic acid, propyl ester,isothiocyanic acid n-propyl ester,1-propyl isothiocyanate,propanisothiocyanate,1-isothiocyanatopropan
IUPAC Name 1-isothiocyanatopropane
InChI Key KKASGUHLXWAKEZ-UHFFFAOYSA-N
Molecular Formula C4H7NS
2

1-Octyl isothiocyanate, 97%

CAS: 4430-45-9 Molecular Formula: C9H17NS Molecular Weight (g/mol): 171.30 MDL Number: MFCD00041139 InChI Key: YEZHGQZHWKJPCM-UHFFFAOYSA-N Synonym: octyl isothiocyanate,n-octyl isothiocyanate,octylisothiocyanate,1-octyl isothiocyanate,octanisothiocyanate,1-isothiocyanatooctan,octane, 1-isothiocyanato,isothiocyanic acid, octyl ester,n-octylisothiocyanate,acmc-1ajcy PubChem CID: 78161 IUPAC Name: 1-isothiocyanatooctane SMILES: CCCCCCCCN=C=S

PubChem CID 78161
CAS 4430-45-9
Molecular Weight (g/mol) 171.30
MDL Number MFCD00041139
SMILES CCCCCCCCN=C=S
Synonym octyl isothiocyanate,n-octyl isothiocyanate,octylisothiocyanate,1-octyl isothiocyanate,octanisothiocyanate,1-isothiocyanatooctan,octane, 1-isothiocyanato,isothiocyanic acid, octyl ester,n-octylisothiocyanate,acmc-1ajcy
IUPAC Name 1-isothiocyanatooctane
InChI Key YEZHGQZHWKJPCM-UHFFFAOYSA-N
Molecular Formula C9H17NS
3

Allyl isothiocyanate, 94%, stab.

CAS: 57-06-7 Molecular Formula: C4H5NS Molecular Weight (g/mol): 99.151 MDL Number: MFCD00004822 InChI Key: ZOJBYZNEUISWFT-UHFFFAOYSA-N Synonym: allyl isothiocyanate,mustard oil,redskin,allylsenevol,allylsenfoel,allyl mustard oil,oleum sinapis,oil of mustard,allylsevenolum,senfoel PubChem CID: 5971 ChEBI: CHEBI:73224 IUPAC Name: 3-isothiocyanatoprop-1-ene SMILES: C=CCN=C=S

PubChem CID 5971
CAS 57-06-7
Molecular Weight (g/mol) 99.151
ChEBI CHEBI:73224
MDL Number MFCD00004822
SMILES C=CCN=C=S
Synonym allyl isothiocyanate,mustard oil,redskin,allylsenevol,allylsenfoel,allyl mustard oil,oleum sinapis,oil of mustard,allylsevenolum,senfoel
IUPAC Name 3-isothiocyanatoprop-1-ene
InChI Key ZOJBYZNEUISWFT-UHFFFAOYSA-N
Molecular Formula C4H5NS
4

2-Nitrophenyl isothiocyanate, 97%

CAS: 2719-30-4 Molecular Formula: C7H4N2O2S Molecular Weight (g/mol): 180.181 MDL Number: MFCD00007092 InChI Key: CBWJHIXSVFDERH-UHFFFAOYSA-N Synonym: 2-nitrophenyl isothiocyanate,benzene, isothiocyanatonitro,2-nitrobenzenisothiocyanate,2-nitrophenylisothiocyanate,o-nitrophenyl isothiocyanate,1-isothiocyanato-2-nitro-benzene,# PubChem CID: 137690 IUPAC Name: 1-isothiocyanato-2-nitrobenzene SMILES: C1=CC=C(C(=C1)N=C=S)[N+](=O)[O-]

PubChem CID 137690
CAS 2719-30-4
Molecular Weight (g/mol) 180.181
MDL Number MFCD00007092
SMILES C1=CC=C(C(=C1)N=C=S)[N+](=O)[O-]
Synonym 2-nitrophenyl isothiocyanate,benzene, isothiocyanatonitro,2-nitrobenzenisothiocyanate,2-nitrophenylisothiocyanate,o-nitrophenyl isothiocyanate,1-isothiocyanato-2-nitro-benzene,#
IUPAC Name 1-isothiocyanato-2-nitrobenzene
InChI Key CBWJHIXSVFDERH-UHFFFAOYSA-N
Molecular Formula C7H4N2O2S
5

Cyclohexylmethyl isothiocyanate, 97%

CAS: 52395-66-1 Molecular Formula: C8H13NS Molecular Weight (g/mol): 155.26 MDL Number: MFCD00040881 InChI Key: RYBJNWIQNLZNPE-UHFFFAOYSA-N Synonym: cyclohexanemethyl isothiocyanate,isothiocyanatomethyl cyclohexane,cyclohexylmethyl isothiocyanate,cyclohexylmethanisothiocyanate,cyclohexanemethylisothiocyanate,isothiocyanatomethyl cyclohexane # PubChem CID: 142928 IUPAC Name: isothiocyanatomethylcyclohexane SMILES: S=C=NCC1CCCCC1

PubChem CID 142928
CAS 52395-66-1
Molecular Weight (g/mol) 155.26
MDL Number MFCD00040881
SMILES S=C=NCC1CCCCC1
Synonym cyclohexanemethyl isothiocyanate,isothiocyanatomethyl cyclohexane,cyclohexylmethyl isothiocyanate,cyclohexylmethanisothiocyanate,cyclohexanemethylisothiocyanate,isothiocyanatomethyl cyclohexane #
IUPAC Name isothiocyanatomethylcyclohexane
InChI Key RYBJNWIQNLZNPE-UHFFFAOYSA-N
Molecular Formula C8H13NS
6

4-Cyanophenyl isothiocyanate, 98%

CAS: 2719-32-6 Molecular Formula: C8H4N2S Molecular Weight (g/mol): 160.194 MDL Number: MFCD00041085 InChI Key: DZFKAXLNKZXNHD-UHFFFAOYSA-N Synonym: 4-cyanophenyl isothiocyanate,benzonitrile, 4-isothiocyanato,p-cyanophenyl isothiocyanate,4-cyanophenylisothiocyanate,4-cyano-phenyl-isothiocyanate,4-isothiocyanatobenzenenitrile,4-isothiocyanato-benzonitrile,benzonitrile,4-isothiocyanato,isothiocyanic acid, p-cyanophenyl ester,benzenenitrile, 4-isothiocyanato PubChem CID: 17626 IUPAC Name: 4-isothiocyanatobenzonitrile SMILES: C1=CC(=CC=C1C#N)N=C=S

PubChem CID 17626
CAS 2719-32-6
Molecular Weight (g/mol) 160.194
MDL Number MFCD00041085
SMILES C1=CC(=CC=C1C#N)N=C=S
Synonym 4-cyanophenyl isothiocyanate,benzonitrile, 4-isothiocyanato,p-cyanophenyl isothiocyanate,4-cyanophenylisothiocyanate,4-cyano-phenyl-isothiocyanate,4-isothiocyanatobenzenenitrile,4-isothiocyanato-benzonitrile,benzonitrile,4-isothiocyanato,isothiocyanic acid, p-cyanophenyl ester,benzenenitrile, 4-isothiocyanato
IUPAC Name 4-isothiocyanatobenzonitrile
InChI Key DZFKAXLNKZXNHD-UHFFFAOYSA-N
Molecular Formula C8H4N2S
7

4-(Methoxycarbonyl)phenyl isothiocyanate, 98+%

CAS: 3662-78-0 Molecular Formula: C9H7NO2S Molecular Weight (g/mol): 193.22 MDL Number: MFCD00041099 InChI Key: WIZODHILGBTPPA-UHFFFAOYSA-N Synonym: 4-methoxycarbonylphenyl isothiocyanate,4-methoxycarbonylphenylisothiocyanate,4-isothiocyanatobenzoic acid methyl ester,benzoic acid, 4-isothiocyanato-, methyl ester,acmc-20amez,#,4-methoxycarbonyl phenylisothiocyanate,4-methoxycarbonyl phenyl isothiocyanate PubChem CID: 138002 IUPAC Name: methyl 4-isothiocyanatobenzoate SMILES: COC(=O)C1=CC=C(C=C1)N=C=S

PubChem CID 138002
CAS 3662-78-0
Molecular Weight (g/mol) 193.22
MDL Number MFCD00041099
SMILES COC(=O)C1=CC=C(C=C1)N=C=S
Synonym 4-methoxycarbonylphenyl isothiocyanate,4-methoxycarbonylphenylisothiocyanate,4-isothiocyanatobenzoic acid methyl ester,benzoic acid, 4-isothiocyanato-, methyl ester,acmc-20amez,#,4-methoxycarbonyl phenylisothiocyanate,4-methoxycarbonyl phenyl isothiocyanate
IUPAC Name methyl 4-isothiocyanatobenzoate
InChI Key WIZODHILGBTPPA-UHFFFAOYSA-N
Molecular Formula C9H7NO2S
8

1,4-Phenylene diisothiocyanate, 98%

CAS: 4044-65-9 Molecular Formula: C8H4N2S2 Molecular Weight (g/mol): 192.254 MDL Number: MFCD00004811 InChI Key: OMWQUXGVXQELIX-UHFFFAOYSA-N Synonym: bitoscanate,1,4-phenylene diisothiocyanate,jonit,p-phenylene diisothiocyanate,benzene, 1,4-diisothiocyanato,bitoscanat,bitoscanate inn,phenylene thiocyanate,bitoscanatum latin,1,4-phenylenediisothiocyanate PubChem CID: 19958 IUPAC Name: 1,4-diisothiocyanatobenzene SMILES: C1=CC(=CC=C1N=C=S)N=C=S

PubChem CID 19958
CAS 4044-65-9
Molecular Weight (g/mol) 192.254
MDL Number MFCD00004811
SMILES C1=CC(=CC=C1N=C=S)N=C=S
Synonym bitoscanate,1,4-phenylene diisothiocyanate,jonit,p-phenylene diisothiocyanate,benzene, 1,4-diisothiocyanato,bitoscanat,bitoscanate inn,phenylene thiocyanate,bitoscanatum latin,1,4-phenylenediisothiocyanate
IUPAC Name 1,4-diisothiocyanatobenzene
InChI Key OMWQUXGVXQELIX-UHFFFAOYSA-N
Molecular Formula C8H4N2S2
9

p-Tolyl isothiocyanate, 97%

CAS: 622-59-3 Molecular Formula: C8H7NS Molecular Weight (g/mol): 149.211 MDL Number: MFCD00004813 InChI Key: ABQKHKWXTUVKGF-UHFFFAOYSA-N Synonym: p-tolyl isothiocyanate,4-methylphenyl isothiocyanate,4-methylphenylisothiocyanate,p-tolylisothiocyanate,4-tolylisothiocyanate,benzene, 1-isothiocyanato-4-methyl,4-tolyl isothiocyanate,isothiocyanic acid, p-tolyl ester,1-isothiocyanato-4-methyl-benzene,isothiocyanic acid, 4-tolyl ester PubChem CID: 12149 IUPAC Name: 1-isothiocyanato-4-methylbenzene SMILES: CC1=CC=C(C=C1)N=C=S

PubChem CID 12149
CAS 622-59-3
Molecular Weight (g/mol) 149.211
MDL Number MFCD00004813
SMILES CC1=CC=C(C=C1)N=C=S
Synonym p-tolyl isothiocyanate,4-methylphenyl isothiocyanate,4-methylphenylisothiocyanate,p-tolylisothiocyanate,4-tolylisothiocyanate,benzene, 1-isothiocyanato-4-methyl,4-tolyl isothiocyanate,isothiocyanic acid, p-tolyl ester,1-isothiocyanato-4-methyl-benzene,isothiocyanic acid, 4-tolyl ester
IUPAC Name 1-isothiocyanato-4-methylbenzene
InChI Key ABQKHKWXTUVKGF-UHFFFAOYSA-N
Molecular Formula C8H7NS
10

4-Methoxybenzyl isothiocyanate, 94%

CAS: 3694-57-3 Molecular Formula: C9H9NOS Molecular Weight (g/mol): 179.237 MDL Number: MFCD00041117 InChI Key: IMFQYAJJXFXVMM-UHFFFAOYSA-N Synonym: 4-methoxybenzyl isothiocyanate,1-isothiocyanatomethyl-4-methoxybenzene,4-methoxybenzylisothiocyanate,benzene, 1-isothiocyanatomethyl-4-methoxy,p-methoxybenzyl isothiocyanate,1-isothiocyanatomethyl-4-methoxy-benzene,chembl81201,4-methoxybenzyl isothiocyanate 5gr,acmc-1cq6l PubChem CID: 123197 IUPAC Name: 1-(isothiocyanatomethyl)-4-methoxybenzene SMILES: COC1=CC=C(C=C1)CN=C=S

PubChem CID 123197
CAS 3694-57-3
Molecular Weight (g/mol) 179.237
MDL Number MFCD00041117
SMILES COC1=CC=C(C=C1)CN=C=S
Synonym 4-methoxybenzyl isothiocyanate,1-isothiocyanatomethyl-4-methoxybenzene,4-methoxybenzylisothiocyanate,benzene, 1-isothiocyanatomethyl-4-methoxy,p-methoxybenzyl isothiocyanate,1-isothiocyanatomethyl-4-methoxy-benzene,chembl81201,4-methoxybenzyl isothiocyanate 5gr,acmc-1cq6l
IUPAC Name 1-(isothiocyanatomethyl)-4-methoxybenzene
InChI Key IMFQYAJJXFXVMM-UHFFFAOYSA-N
Molecular Formula C9H9NOS
11

1-Naphthyl isothiocyanate, 98%

CAS: 551-06-4 Molecular Formula: C11H7NS Molecular Weight (g/mol): 185.244 MDL Number: MFCD00003882 InChI Key: JBDOSUUXMYMWQH-UHFFFAOYSA-N Synonym: 1-naphthyl isothiocyanate,1-naphthylisothiocyanate,anit,kesscocide,alpha-naphthyl isothiocyanate,naphthalene, 1-isothiocyanato,naphthalene, isothiocyanato,isothiocyanic acid, 1-naphthyl ester,1-naftylisothiokyanat,isothiocyanic acid 1-naphthyl ester PubChem CID: 11080 ChEBI: CHEBI:35455 IUPAC Name: 1-isothiocyanatonaphthalene SMILES: C1=CC=C2C(=C1)C=CC=C2N=C=S

PubChem CID 11080
CAS 551-06-4
Molecular Weight (g/mol) 185.244
ChEBI CHEBI:35455
MDL Number MFCD00003882
SMILES C1=CC=C2C(=C1)C=CC=C2N=C=S
Synonym 1-naphthyl isothiocyanate,1-naphthylisothiocyanate,anit,kesscocide,alpha-naphthyl isothiocyanate,naphthalene, 1-isothiocyanato,naphthalene, isothiocyanato,isothiocyanic acid, 1-naphthyl ester,1-naftylisothiokyanat,isothiocyanic acid 1-naphthyl ester
IUPAC Name 1-isothiocyanatonaphthalene
InChI Key JBDOSUUXMYMWQH-UHFFFAOYSA-N
Molecular Formula C11H7NS
12

4-(Ethoxycarbonyl)phenyl isothiocyanate, 97%

CAS: 1205-06-7 Molecular Formula: C10H9NO2S Molecular Weight (g/mol): 207.247 MDL Number: MFCD00022058 InChI Key: MLOJHUCMCKBDLV-UHFFFAOYSA-N Synonym: 4-ethoxycarbonylphenyl isothiocyanate,4-ethoxycarbonylphenylisothiocyanate,benzoic acid, 4-isothiocyanato-, ethyl ester,4-ethoxycarbonyl phenyl isothiocyanate,ethyl p-isothiocyanatobenzoate,4-ethoxycarbonylphenyl-isothiocyanate,benzoic acid,4-isothiocyanato-, ethyl ester,acmc-1brcn,p-carbethoxyphenylisothiocyanate,# PubChem CID: 71003 IUPAC Name: ethyl 4-isothiocyanatobenzoate SMILES: CCOC(=O)C1=CC=C(C=C1)N=C=S

PubChem CID 71003
CAS 1205-06-7
Molecular Weight (g/mol) 207.247
MDL Number MFCD00022058
SMILES CCOC(=O)C1=CC=C(C=C1)N=C=S
Synonym 4-ethoxycarbonylphenyl isothiocyanate,4-ethoxycarbonylphenylisothiocyanate,benzoic acid, 4-isothiocyanato-, ethyl ester,4-ethoxycarbonyl phenyl isothiocyanate,ethyl p-isothiocyanatobenzoate,4-ethoxycarbonylphenyl-isothiocyanate,benzoic acid,4-isothiocyanato-, ethyl ester,acmc-1brcn,p-carbethoxyphenylisothiocyanate,#
IUPAC Name ethyl 4-isothiocyanatobenzoate
InChI Key MLOJHUCMCKBDLV-UHFFFAOYSA-N
Molecular Formula C10H9NO2S
13

2,6-Dichlorophenyl isothiocyanate, 98+%

CAS: 6590-95-0 Molecular Formula: C7H3Cl2NS Molecular Weight (g/mol): 204.07 MDL Number: MFCD00041056 InChI Key: SUCGVQHNGIQXGD-UHFFFAOYSA-N Synonym: 2,6-dichlorophenyl isothiocyanate,2,6-dichlorophenylisothiocyanate,benzene, 1,3-dichloro-2-isothiocyanato,1,3-dichloro-2-isothiocyanato-benzene,benzene,1,3-dichloro-2-isothiocyanato,c7h3c12ns,2,6-dichlorobenzenisothiocyanate,2,6-dichlorophenyl-isothiocyanate,1,3-dichloro-2-thioisocyanato-benzene,2,6-dichloro-1-isothiocyanato-benzene PubChem CID: 123239 IUPAC Name: 1,3-dichloro-2-isothiocyanatobenzene SMILES: ClC1=CC=CC(Cl)=C1N=C=S

PubChem CID 123239
CAS 6590-95-0
Molecular Weight (g/mol) 204.07
MDL Number MFCD00041056
SMILES ClC1=CC=CC(Cl)=C1N=C=S
Synonym 2,6-dichlorophenyl isothiocyanate,2,6-dichlorophenylisothiocyanate,benzene, 1,3-dichloro-2-isothiocyanato,1,3-dichloro-2-isothiocyanato-benzene,benzene,1,3-dichloro-2-isothiocyanato,c7h3c12ns,2,6-dichlorobenzenisothiocyanate,2,6-dichlorophenyl-isothiocyanate,1,3-dichloro-2-thioisocyanato-benzene,2,6-dichloro-1-isothiocyanato-benzene
IUPAC Name 1,3-dichloro-2-isothiocyanatobenzene
InChI Key SUCGVQHNGIQXGD-UHFFFAOYSA-N
Molecular Formula C7H3Cl2NS
14

3-(4-Morpholinyl)propyl isothiocyanate, 96%

CAS: 32813-50-6 Molecular Formula: C8H14N2OS Molecular Weight (g/mol): 186.27 MDL Number: MFCD00041222 InChI Key: BCEFDMYFAAAFPE-UHFFFAOYSA-N Synonym: 3-morpholinopropyl isothiocyanate,4-3-isothiocyanatopropyl morpholine,3-4-morpholino propyl isothiocyanate,3-morpholinopropylisothiocyanate,3-morpholin-4-ylpropanisothiocyanate,3-4-morpholinyl propyl isothiocyanate,3-morpholin-4-yl propylisothiocyanate,4-3-isothiocyanato-propyl-morpholine,4-3-isothiocyanatopropyl morpholine #,morpholine,4-3-isothiocyanatopropyl PubChem CID: 141745 IUPAC Name: 4-(3-isothiocyanatopropyl)morpholine SMILES: S=C=NCCCN1CCOCC1

PubChem CID 141745
CAS 32813-50-6
Molecular Weight (g/mol) 186.27
MDL Number MFCD00041222
SMILES S=C=NCCCN1CCOCC1
Synonym 3-morpholinopropyl isothiocyanate,4-3-isothiocyanatopropyl morpholine,3-4-morpholino propyl isothiocyanate,3-morpholinopropylisothiocyanate,3-morpholin-4-ylpropanisothiocyanate,3-4-morpholinyl propyl isothiocyanate,3-morpholin-4-yl propylisothiocyanate,4-3-isothiocyanato-propyl-morpholine,4-3-isothiocyanatopropyl morpholine #,morpholine,4-3-isothiocyanatopropyl
IUPAC Name 4-(3-isothiocyanatopropyl)morpholine
InChI Key BCEFDMYFAAAFPE-UHFFFAOYSA-N
Molecular Formula C8H14N2OS
15

3-Cyanophenyl isothiocyanate, 97%

CAS: 3125-78-8 Molecular Formula: C8H4N2S Molecular Weight (g/mol): 160.19 MDL Number: MFCD00041070 InChI Key: UXCYPHCFQAFVFH-UHFFFAOYSA-N Synonym: 3-cyanophenyl isothiocyanate,benzonitrile, 3-isothiocyanato,m-cyanophenyl isothiocyanate,3-cyanophenylisothiocyanate,acmc-1bn6o,benzonitrile,3-isothiocyanato,3-isothiocyanatobenzenecarbonitrile PubChem CID: 76578 IUPAC Name: 3-isothiocyanatobenzonitrile SMILES: S=C=NC1=CC=CC(=C1)C#N

PubChem CID 76578
CAS 3125-78-8
Molecular Weight (g/mol) 160.19
MDL Number MFCD00041070
SMILES S=C=NC1=CC=CC(=C1)C#N
Synonym 3-cyanophenyl isothiocyanate,benzonitrile, 3-isothiocyanato,m-cyanophenyl isothiocyanate,3-cyanophenylisothiocyanate,acmc-1bn6o,benzonitrile,3-isothiocyanato,3-isothiocyanatobenzenecarbonitrile
IUPAC Name 3-isothiocyanatobenzonitrile
InChI Key UXCYPHCFQAFVFH-UHFFFAOYSA-N
Molecular Formula C8H4N2S