Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001833

Phytochemical name: Benzyl isothiocyanate

Synonymous chemical names:
3-benzylisothiocyanate, benzyl-isothiocyanate, benzyl isothiocyanate, Benzyl Isothiocyanate, benzylisothiocyanate

External chemical identifiers:
CID:CID_2346, ChEMBL:CHEMBL55285, ChEBI:CHEBI:17484, ZINC:ZINC000001529592, FDASRS:871J6YOR8Q, SureChEMBL:SCHEMBL44145, MolPort-000-147-097

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Chemical structure information

SMILES:
S=C=NCc1ccccc1

InChI:
InChI=1S/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2

InChIKey:
MDKCFLQDBWCQCV-UHFFFAOYSA-N

DeepSMILES:
S=C=NCcccccc6

Functional groups:
CN=C=S

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: -0.002

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Chemical structure download