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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

Phenyl isothiocyanate, 97%

CAS: 103-72-0 Molecular Formula: C7H5NS Molecular Weight (g/mol): 135.18 MDL Number: MFCD00004798 InChI Key: QKFJKGMPGYROCL-UHFFFAOYSA-N Synonym: phenyl isothiocyanate,phenylisothiocyanate,thiocarbanil,phenyl mustard oil,benzene, isothiocyanato,pitc,isothiocyanic acid phenyl ester,benzene-1-isothiocyanate,phenylsenfoel,phenyl thioisocyanate PubChem CID: 7673 ChEBI: CHEBI:85103 IUPAC Name: isothiocyanatobenzene SMILES: S=C=NC1=CC=CC=C1

PubChem CID 7673
CAS 103-72-0
Molecular Weight (g/mol) 135.18
ChEBI CHEBI:85103
MDL Number MFCD00004798
SMILES S=C=NC1=CC=CC=C1
Synonym phenyl isothiocyanate,phenylisothiocyanate,thiocarbanil,phenyl mustard oil,benzene, isothiocyanato,pitc,isothiocyanic acid phenyl ester,benzene-1-isothiocyanate,phenylsenfoel,phenyl thioisocyanate
IUPAC Name isothiocyanatobenzene
InChI Key QKFJKGMPGYROCL-UHFFFAOYSA-N
Molecular Formula C7H5NS
3

Isopropyl isothiocyanate, 97%

CAS: 2253-73-8 Molecular Formula: C4H7NS Molecular Weight (g/mol): 101.167 MDL Number: MFCD00037830 InChI Key: VHBFEIBMZHEWSX-UHFFFAOYSA-N Synonym: isopropyl isothiocyanate,isothiocyanic acid isopropyl ester,isopropylisothiocyanate,propane, 2-isothiocyanato,unii-46561pkp9t,isopropyl mustard oil,2-isothiocyanato-propane,propan-2-isothiocyanate,ipncs,isopropyl isothiocya PubChem CID: 75263 IUPAC Name: 2-isothiocyanatopropane SMILES: CC(C)N=C=S

PubChem CID 75263
CAS 2253-73-8
Molecular Weight (g/mol) 101.167
MDL Number MFCD00037830
SMILES CC(C)N=C=S
Synonym isopropyl isothiocyanate,isothiocyanic acid isopropyl ester,isopropylisothiocyanate,propane, 2-isothiocyanato,unii-46561pkp9t,isopropyl mustard oil,2-isothiocyanato-propane,propan-2-isothiocyanate,ipncs,isopropyl isothiocya
IUPAC Name 2-isothiocyanatopropane
InChI Key VHBFEIBMZHEWSX-UHFFFAOYSA-N
Molecular Formula C4H7NS
4

1-Butyl isothiocyanate, 98+%

CAS: 592-82-5 Molecular Formula: C5H9NS Molecular Weight (g/mol): 115.19 MDL Number: MFCD00004824 InChI Key: LIMQQADUEULBSO-UHFFFAOYSA-N Synonym: butyl isothiocyanate,n-butyl isothiocyanate,butyl mustard oil,butane, 1-isothiocyanato,1-butyl isothiocyanate,butylisothiocyanate,isothiocyanic acid, butyl ester,isothiocyanic acid n-butyl ester,1-isothiocyanato-butane,butanisothiocyanate PubChem CID: 11613 ChEBI: CHEBI:50534 IUPAC Name: 1-isothiocyanatobutane SMILES: CCCCN=C=S

PubChem CID 11613
CAS 592-82-5
Molecular Weight (g/mol) 115.19
ChEBI CHEBI:50534
MDL Number MFCD00004824
SMILES CCCCN=C=S
Synonym butyl isothiocyanate,n-butyl isothiocyanate,butyl mustard oil,butane, 1-isothiocyanato,1-butyl isothiocyanate,butylisothiocyanate,isothiocyanic acid, butyl ester,isothiocyanic acid n-butyl ester,1-isothiocyanato-butane,butanisothiocyanate
IUPAC Name 1-isothiocyanatobutane
InChI Key LIMQQADUEULBSO-UHFFFAOYSA-N
Molecular Formula C5H9NS
5

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
6

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
7

3-Pyridyl isothiocyanate, ≥95%, Thermo Scientific™

CAS: 17452-27-6 Molecular Formula: C6H4N2S Molecular Weight (g/mol): 136.172 MDL Number: MFCD00052351 InChI Key: VMSZFBSYWXMXRF-UHFFFAOYSA-N Synonym: 3-pyridyl isothiocyanate,pyridine, 3-isothiocyanato,3-isothiocyanato-pyridine,pyridine-3-isothiocyanate,pyridine,3-isothiocyanato,3-pyridylisothiocyanate,3-pyridyl isotiocyanate,acmc-20an1z,3-pyridyl-isothiocyanate,pyridin-3-isothiocyanate PubChem CID: 2737242 IUPAC Name: 3-isothiocyanatopyridine SMILES: C1=CC(=CN=C1)N=C=S

PubChem CID 2737242
CAS 17452-27-6
Molecular Weight (g/mol) 136.172
MDL Number MFCD00052351
SMILES C1=CC(=CN=C1)N=C=S
Synonym 3-pyridyl isothiocyanate,pyridine, 3-isothiocyanato,3-isothiocyanato-pyridine,pyridine-3-isothiocyanate,pyridine,3-isothiocyanato,3-pyridylisothiocyanate,3-pyridyl isotiocyanate,acmc-20an1z,3-pyridyl-isothiocyanate,pyridin-3-isothiocyanate
IUPAC Name 3-isothiocyanatopyridine
InChI Key VMSZFBSYWXMXRF-UHFFFAOYSA-N
Molecular Formula C6H4N2S
8

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
9

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
10

4-Ethylphenyl isothiocyanate, 97%, Thermo Scientific Chemicals

CAS: 18856-63-8 Molecular Formula: C9H9NS Molecular Weight (g/mol): 163.24 MDL Number: MFCD00041101 InChI Key: XXLWCGRHJFEMQH-UHFFFAOYSA-N Synonym: 4-ethylphenyl isothiocyanate,1-ethyl-4-isothiocyanato-benzene,benzene,1-ethyl-4-isothiocyanato,4-ethylbenzenisothiocyanate,acmc-20amit,2-p-isothio-cyanatophenyl ethane,# PubChem CID: 140438 IUPAC Name: 1-ethyl-4-isothiocyanatobenzene SMILES: CCC1=CC=C(C=C1)N=C=S

PubChem CID 140438
CAS 18856-63-8
Molecular Weight (g/mol) 163.24
MDL Number MFCD00041101
SMILES CCC1=CC=C(C=C1)N=C=S
Synonym 4-ethylphenyl isothiocyanate,1-ethyl-4-isothiocyanato-benzene,benzene,1-ethyl-4-isothiocyanato,4-ethylbenzenisothiocyanate,acmc-20amit,2-p-isothio-cyanatophenyl ethane,#
IUPAC Name 1-ethyl-4-isothiocyanatobenzene
InChI Key XXLWCGRHJFEMQH-UHFFFAOYSA-N
Molecular Formula C9H9NS
11

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
12

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
13

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
14

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
15

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