Summary
IMPPAT Phytochemical identifier: IMPHY005071
Phytochemical name: Benzyl isothiocyanate
Synonymous chemical names:3-benzylisothiocyanate, benzyl isothiocyanate, benzyl-isothiocyanate, benzylisothiocyanate
External chemical identifiers:CID:2346, ChEMBL:CHEMBL55285, ChEBI:17484, ZINC:ZINC000001529592, FDASRS:871J6YOR8Q, SureChEMBL:SCHEMBL44145, MolPort-000-147-097
Chemical structure information
SMILES:
S=C=NCc1ccccc1InChI:
InChI=1S/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2InChIKey:
MDKCFLQDBWCQCV-UHFFFAOYSA-NDeepSMILES:
S=C=NCcccccc6Functional groups:
CN=C=S
Molecular scaffolds
Scaffold Graph/Node/Bond level:
c1ccccc1Scaffold Graph/Node level:
C1CCCCC1Scaffold Graph level:
C1CCCCC1
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: BenzenoidsClassyFire Class: Benzene and substituted derivatives
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP-Likeness score: -0.002
Covalent inhibitor information
Chemical structure download