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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-Hexyl isothiocyanate, 97%

CAS: 4404-45-9 Molecular Formula: C7H13NS Molecular Weight (g/mol): 143.248 MDL Number: MFCD00014445 InChI Key: WXYAXKKXIGHXDS-UHFFFAOYSA-N Synonym: hexyl isothiocyanate,n-hexyl isothiocyanate,hexane, 1-isothiocyanato,1-hexyl isothiocyanate,hexylisothiocyanate,isothiocyanic acid, hexyl ester,unii-2s7c3ga0z5,1-hexylisothiocyanate,1-isothiocyanato-hexane,hexanisothiocyanate PubChem CID: 78120 IUPAC Name: 1-isothiocyanatohexane SMILES: CCCCCCN=C=S

PubChem CID 78120
CAS 4404-45-9
Molecular Weight (g/mol) 143.248
MDL Number MFCD00014445
SMILES CCCCCCN=C=S
Synonym hexyl isothiocyanate,n-hexyl isothiocyanate,hexane, 1-isothiocyanato,1-hexyl isothiocyanate,hexylisothiocyanate,isothiocyanic acid, hexyl ester,unii-2s7c3ga0z5,1-hexylisothiocyanate,1-isothiocyanato-hexane,hexanisothiocyanate
IUPAC Name 1-isothiocyanatohexane
InChI Key WXYAXKKXIGHXDS-UHFFFAOYSA-N
Molecular Formula C7H13NS
2

Benzyl isothiocyanate, 98%

CAS: 622-78-6 Molecular Formula: C8H7NS Molecular Weight (g/mol): 149.211 MDL Number: MFCD00004819 InChI Key: MDKCFLQDBWCQCV-UHFFFAOYSA-N Synonym: benzyl isothiocyanate,isothiocyanatomethyl benzene,benzyl mustard oil,benzylisothiocyanate,benzylsenfoel,tromacaps,tromalyt,urogran,isothiocyanic acid, benzyl ester,benzyl-isothiocyanate PubChem CID: 2346 ChEBI: CHEBI:17484 IUPAC Name: isothiocyanatomethylbenzene SMILES: C1=CC=C(C=C1)CN=C=S

PubChem CID 2346
CAS 622-78-6
Molecular Weight (g/mol) 149.211
ChEBI CHEBI:17484
MDL Number MFCD00004819
SMILES C1=CC=C(C=C1)CN=C=S
Synonym benzyl isothiocyanate,isothiocyanatomethyl benzene,benzyl mustard oil,benzylisothiocyanate,benzylsenfoel,tromacaps,tromalyt,urogran,isothiocyanic acid, benzyl ester,benzyl-isothiocyanate
IUPAC Name isothiocyanatomethylbenzene
InChI Key MDKCFLQDBWCQCV-UHFFFAOYSA-N
Molecular Formula C8H7NS
3

2-Phenylethyl isothiocyanate, 98%

CAS: 2257-09-2 Molecular Formula: C9H9NS Molecular Weight (g/mol): 163.24 MDL Number: MFCD00004821 InChI Key: IZJDOKYDEWTZSO-UHFFFAOYSA-N Synonym: 2-phenylethyl isothiocyanate,phenethyl isothiocyanate,phenylethyl isothiocyanate,2-isothiocyanatoethyl benzene,phenethyl mustard oil,phenylaethylsenfoel,benzene, 2-isothiocyanatoethyl,peitc,phenylethyl mustard oil,2-phenylethylisothiocyanate PubChem CID: 16741 ChEBI: CHEBI:351346 IUPAC Name: 2-isothiocyanatoethylbenzene SMILES: C1=CC=C(C=C1)CCN=C=S

PubChem CID 16741
CAS 2257-09-2
Molecular Weight (g/mol) 163.24
ChEBI CHEBI:351346
MDL Number MFCD00004821
SMILES C1=CC=C(C=C1)CCN=C=S
Synonym 2-phenylethyl isothiocyanate,phenethyl isothiocyanate,phenylethyl isothiocyanate,2-isothiocyanatoethyl benzene,phenethyl mustard oil,phenylaethylsenfoel,benzene, 2-isothiocyanatoethyl,peitc,phenylethyl mustard oil,2-phenylethylisothiocyanate
IUPAC Name 2-isothiocyanatoethylbenzene
InChI Key IZJDOKYDEWTZSO-UHFFFAOYSA-N
Molecular Formula C9H9NS
4

Ethyl isothiocyanate, 97%

CAS: 542-85-8 Molecular Formula: C3H5NS Molecular Weight (g/mol): 87.14 MDL Number: MFCD00004820 InChI Key: HBNYJWAFDZLWRS-UHFFFAOYSA-N Synonym: ethyl isothiocyanate,ethane, isothiocyanato,ethyl mustard oil,ethylisothiocyanate,isothiocyanic acid, ethyl ester,unii-3284mj2t8p,ccris 7323,ethylisothio-cyanate,isothiocyanato-ethane PubChem CID: 10966 ChEBI: CHEBI:85098 IUPAC Name: isothiocyanatoethane SMILES: CCN=C=S

PubChem CID 10966
CAS 542-85-8
Molecular Weight (g/mol) 87.14
ChEBI CHEBI:85098
MDL Number MFCD00004820
SMILES CCN=C=S
Synonym ethyl isothiocyanate,ethane, isothiocyanato,ethyl mustard oil,ethylisothiocyanate,isothiocyanic acid, ethyl ester,unii-3284mj2t8p,ccris 7323,ethylisothio-cyanate,isothiocyanato-ethane
IUPAC Name isothiocyanatoethane
InChI Key HBNYJWAFDZLWRS-UHFFFAOYSA-N
Molecular Formula C3H5NS
5

4-Ethoxyphenyl isothiocyanate, 98%

CAS: 3460-49-9 Molecular Formula: C9H9NOS Molecular Weight (g/mol): 179.237 MDL Number: MFCD00041096 InChI Key: REEKOMRZYJXXNR-UHFFFAOYSA-N Synonym: 4-ethoxyphenyl isothiocyanate,4-isothiocyanatophenetol,p-ethoxyphenyl isothiocyanate,1-ethoxy-4-isothiocyanato-benzene,benzene, 1-ethoxy-4-isothiocyanato,4-ethoxyphenylisothiocyanate,4-ethoxybenzenisothiocyanate,acmc-20amjc,pubchem9560,p-ethoxyphenylisothiocyanate PubChem CID: 77006 IUPAC Name: 1-ethoxy-4-isothiocyanatobenzene SMILES: CCOC1=CC=C(C=C1)N=C=S

PubChem CID 77006
CAS 3460-49-9
Molecular Weight (g/mol) 179.237
MDL Number MFCD00041096
SMILES CCOC1=CC=C(C=C1)N=C=S
Synonym 4-ethoxyphenyl isothiocyanate,4-isothiocyanatophenetol,p-ethoxyphenyl isothiocyanate,1-ethoxy-4-isothiocyanato-benzene,benzene, 1-ethoxy-4-isothiocyanato,4-ethoxyphenylisothiocyanate,4-ethoxybenzenisothiocyanate,acmc-20amjc,pubchem9560,p-ethoxyphenylisothiocyanate
IUPAC Name 1-ethoxy-4-isothiocyanatobenzene
InChI Key REEKOMRZYJXXNR-UHFFFAOYSA-N
Molecular Formula C9H9NOS
6

Isobutyl isothiocyanate, 97%

CAS: 591-82-2 Molecular Formula: C5H9NS Molecular Weight (g/mol): 115.194 MDL Number: MFCD00022062 InChI Key: NSDDRJXKROCWRZ-UHFFFAOYSA-N Synonym: isobutyl isothiocyanate,i-butyl isothiocyanate,isobutylisothiocyanate,2-methylpropyl isothiocyanate,isothiocyanic acid, isobutyl ester,1-isothiocyanato-2-methyl-propane,unii-a498zc6z4f,isothiocyanic acid isobutyl ester,propane, 1-isothiocyanato-2-methyl,propane, 1-isothiocyanato-2-methyl-9ci PubChem CID: 68960 IUPAC Name: 1-isothiocyanato-2-methylpropane SMILES: CC(C)CN=C=S

PubChem CID 68960
CAS 591-82-2
Molecular Weight (g/mol) 115.194
MDL Number MFCD00022062
SMILES CC(C)CN=C=S
Synonym isobutyl isothiocyanate,i-butyl isothiocyanate,isobutylisothiocyanate,2-methylpropyl isothiocyanate,isothiocyanic acid, isobutyl ester,1-isothiocyanato-2-methyl-propane,unii-a498zc6z4f,isothiocyanic acid isobutyl ester,propane, 1-isothiocyanato-2-methyl,propane, 1-isothiocyanato-2-methyl-9ci
IUPAC Name 1-isothiocyanato-2-methylpropane
InChI Key NSDDRJXKROCWRZ-UHFFFAOYSA-N
Molecular Formula C5H9NS
7

2,3-Dichlorophenyl isothiocyanate, 97%

CAS: 6590-97-2 Molecular Formula: C7H3Cl2NS Molecular Weight (g/mol): 204.07 MDL Number: MFCD00041048 InChI Key: RQZIODPVCCTBAQ-UHFFFAOYSA-N PubChem CID: 2796281 IUPAC Name: 1,2-dichloro-3-isothiocyanatobenzene SMILES: ClC1=CC=CC(N=C=S)=C1Cl

PubChem CID 2796281
CAS 6590-97-2
Molecular Weight (g/mol) 204.07
MDL Number MFCD00041048
SMILES ClC1=CC=CC(N=C=S)=C1Cl
IUPAC Name 1,2-dichloro-3-isothiocyanatobenzene
InChI Key RQZIODPVCCTBAQ-UHFFFAOYSA-N
Molecular Formula C7H3Cl2NS
8

o-Tolyl isothiocyanate, 98%

CAS: 614-69-7 Molecular Formula: C8H7NS Molecular Weight (g/mol): 149.211 MDL Number: MFCD00004802 InChI Key: JYKYYPPZLPVIBY-UHFFFAOYSA-N Synonym: 2-methylphenyl isothiocyanate,o-tolyl isothiocyanate,2-tolyl isothiocyanate,o-tolylisothiocyanate,benzene, 1-isothiocyanato-2-methyl,1-isothiocyanato-2-methyl-benzene,2-methylphenylisothiocyanate,isothiocyanic acid o-tolyl ester,isothiocyanic acid, o-tolyl ester,2-methylbenzenisothiocyanate PubChem CID: 69195 IUPAC Name: 1-isothiocyanato-2-methylbenzene SMILES: CC1=CC=CC=C1N=C=S

PubChem CID 69195
CAS 614-69-7
Molecular Weight (g/mol) 149.211
MDL Number MFCD00004802
SMILES CC1=CC=CC=C1N=C=S
Synonym 2-methylphenyl isothiocyanate,o-tolyl isothiocyanate,2-tolyl isothiocyanate,o-tolylisothiocyanate,benzene, 1-isothiocyanato-2-methyl,1-isothiocyanato-2-methyl-benzene,2-methylphenylisothiocyanate,isothiocyanic acid o-tolyl ester,isothiocyanic acid, o-tolyl ester,2-methylbenzenisothiocyanate
IUPAC Name 1-isothiocyanato-2-methylbenzene
InChI Key JYKYYPPZLPVIBY-UHFFFAOYSA-N
Molecular Formula C8H7NS
9

3-(Methylthio)propyl isothiocyanate, 98%, Thermo Scientific Chemicals

CAS: 505-79-3 Molecular Formula: C5H9NS2 Molecular Weight (g/mol): 147.254 MDL Number: MFCD00209521 InChI Key: LDKSCZJUIURGMW-UHFFFAOYSA-N Synonym: 3-methylthio propyl isothiocyanate,iberverin,3-methylthiopropyl isothiocyanate,ibervirin,propane, 1-isothiocyanato-3-methylthio,unii-ytt13bn94z,3-methylmercaptopropyl isothiocyanate,isothiocyanic acid, 3-methylthio propyl ester,1-isothiocyanato-3-methylthio propane,fema no. 3312 PubChem CID: 62351 IUPAC Name: 1-isothiocyanato-3-methylsulfanylpropane SMILES: CSCCCN=C=S

PubChem CID 62351
CAS 505-79-3
Molecular Weight (g/mol) 147.254
MDL Number MFCD00209521
SMILES CSCCCN=C=S
Synonym 3-methylthio propyl isothiocyanate,iberverin,3-methylthiopropyl isothiocyanate,ibervirin,propane, 1-isothiocyanato-3-methylthio,unii-ytt13bn94z,3-methylmercaptopropyl isothiocyanate,isothiocyanic acid, 3-methylthio propyl ester,1-isothiocyanato-3-methylthio propane,fema no. 3312
IUPAC Name 1-isothiocyanato-3-methylsulfanylpropane
InChI Key LDKSCZJUIURGMW-UHFFFAOYSA-N
Molecular Formula C5H9NS2
10

2,4-Dichlorophenyl isothiocyanate, 97%

CAS: 6590-96-1 Molecular Formula: C7H3Cl2NS Molecular Weight (g/mol): 204.07 MDL Number: MFCD00037827 InChI Key: WVBNZZHGECFCSH-UHFFFAOYSA-N Synonym: 2,4-dichlorophenyl isothiocyanate,2,4-dichlorophenylisothiocyanate,benzene,2,4-dichloro-1-isothiocyanato,benzene, 2,4-dichloro-1-isothiocyanato,2,4-dichlorobenzenisothiocyanate,acmc-1b3n1,tos-bb-1123,2,4-dichloro-1-isothiocyanato-benzene,# PubChem CID: 81066 IUPAC Name: 2,4-dichloro-1-isothiocyanatobenzene SMILES: ClC1=CC=C(N=C=S)C(Cl)=C1

PubChem CID 81066
CAS 6590-96-1
Molecular Weight (g/mol) 204.07
MDL Number MFCD00037827
SMILES ClC1=CC=C(N=C=S)C(Cl)=C1
Synonym 2,4-dichlorophenyl isothiocyanate,2,4-dichlorophenylisothiocyanate,benzene,2,4-dichloro-1-isothiocyanato,benzene, 2,4-dichloro-1-isothiocyanato,2,4-dichlorobenzenisothiocyanate,acmc-1b3n1,tos-bb-1123,2,4-dichloro-1-isothiocyanato-benzene,#
IUPAC Name 2,4-dichloro-1-isothiocyanatobenzene
InChI Key WVBNZZHGECFCSH-UHFFFAOYSA-N
Molecular Formula C7H3Cl2NS
11

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
12

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
13

4-Nitrophenyl isothiocyanate, 97%

CAS: 2131-61-5 Molecular Formula: C7H4N2O2S Molecular Weight (g/mol): 180.181 MDL Number: MFCD00007307 InChI Key: NXHSSIGRWJENBH-UHFFFAOYSA-N Synonym: 4-nitrophenyl isothiocyanate,4-nitrophenylisothiocyanate,p-nitrophenyl isothiocyanate,benzene, 1-isothiocyanato-4-nitro,isothiocyanic acid 4-nitrophenyl ester,1-isothiocyanato-4-nitro-benzene,4-nitrobenzenisothiocyanate,4-nitrophenyl isothiocyanate 25gr,pubchem13428,4nitrophenyl isothiocyanate PubChem CID: 75044 IUPAC Name: 1-isothiocyanato-4-nitrobenzene SMILES: C1=CC(=CC=C1N=C=S)[N+](=O)[O-]

PubChem CID 75044
CAS 2131-61-5
Molecular Weight (g/mol) 180.181
MDL Number MFCD00007307
SMILES C1=CC(=CC=C1N=C=S)[N+](=O)[O-]
Synonym 4-nitrophenyl isothiocyanate,4-nitrophenylisothiocyanate,p-nitrophenyl isothiocyanate,benzene, 1-isothiocyanato-4-nitro,isothiocyanic acid 4-nitrophenyl ester,1-isothiocyanato-4-nitro-benzene,4-nitrobenzenisothiocyanate,4-nitrophenyl isothiocyanate 25gr,pubchem13428,4nitrophenyl isothiocyanate
IUPAC Name 1-isothiocyanato-4-nitrobenzene
InChI Key NXHSSIGRWJENBH-UHFFFAOYSA-N
Molecular Formula C7H4N2O2S
14

4-Methylbenzyl isothiocyanate, 96%

CAS: 3694-46-0 Molecular Formula: C9H9NS Molecular Weight (g/mol): 163.238 MDL Number: MFCD00041118 InChI Key: OAXIUBJXQISJEV-UHFFFAOYSA-N Synonym: 4-methylbenzyl isothiocyanate,1-isothiocyanatomethyl-4-methylbenzene,p-methylbenzyl isothiocyanate,benzene, 1-isothiocyanatomethyl-4-methyl,isothiocyanic acid, p-methylbenzyl ester,benzene, 1-isothiocyanatomethyl-4-methyl-9ci,acmc-1cobu,4-methylbenzylisothiocyanate,wln: scn1r d1,4-12-00-02578 beilstein handbook reference PubChem CID: 19409 IUPAC Name: 1-(isothiocyanatomethyl)-4-methylbenzene SMILES: CC1=CC=C(C=C1)CN=C=S

PubChem CID 19409
CAS 3694-46-0
Molecular Weight (g/mol) 163.238
MDL Number MFCD00041118
SMILES CC1=CC=C(C=C1)CN=C=S
Synonym 4-methylbenzyl isothiocyanate,1-isothiocyanatomethyl-4-methylbenzene,p-methylbenzyl isothiocyanate,benzene, 1-isothiocyanatomethyl-4-methyl,isothiocyanic acid, p-methylbenzyl ester,benzene, 1-isothiocyanatomethyl-4-methyl-9ci,acmc-1cobu,4-methylbenzylisothiocyanate,wln: scn1r d1,4-12-00-02578 beilstein handbook reference
IUPAC Name 1-(isothiocyanatomethyl)-4-methylbenzene
InChI Key OAXIUBJXQISJEV-UHFFFAOYSA-N
Molecular Formula C9H9NS
15

2-Chloroethyl isothiocyanate, 97%

CAS: 6099-88-3 Molecular Formula: C3H4ClNS Molecular Weight (g/mol): 121.582 MDL Number: MFCD00041125 InChI Key: ZUWFBQUHBOUPFK-UHFFFAOYSA-N Synonym: 2-chloroethyl isothiocyanate,2-chloroethylisothiocyanate,ethane, 1-chloro-2-isothiocyanato,sgxdlhbabrkth@,chloroethylisothiocyanate,acmc-1b2t4,beta-chloroethylisothiocyanate,beta-chloroethyl isothiocyanate,1-chloro-2-isothiocyanato-ethane,# PubChem CID: 138661 IUPAC Name: 1-chloro-2-isothiocyanatoethane SMILES: C(CCl)N=C=S

PubChem CID 138661
CAS 6099-88-3
Molecular Weight (g/mol) 121.582
MDL Number MFCD00041125
SMILES C(CCl)N=C=S
Synonym 2-chloroethyl isothiocyanate,2-chloroethylisothiocyanate,ethane, 1-chloro-2-isothiocyanato,sgxdlhbabrkth@,chloroethylisothiocyanate,acmc-1b2t4,beta-chloroethylisothiocyanate,beta-chloroethyl isothiocyanate,1-chloro-2-isothiocyanato-ethane,#
IUPAC Name 1-chloro-2-isothiocyanatoethane
InChI Key ZUWFBQUHBOUPFK-UHFFFAOYSA-N
Molecular Formula C3H4ClNS