Summary

IMPPAT Phytochemical identifier: IMPHY017726

Phytochemical name: Benzyl mercaptan

Synonymous chemical names:
benzyl thiol

External chemical identifiers:
CID:7509, ChEMBL:CHEMBL1224557, ChEBI:137674, ZINC:ZINC000003873647, FDASRS:OS34A21OBZ, SureChEMBL:SCHEMBL205, MolPort-001-756-847

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Chemical structure information

SMILES:
SCc1ccccc1

InChI:
InChI=1S/C7H8S/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2

InChIKey:
UENWRTRMUIOCKN-UHFFFAOYSA-N

DeepSMILES:
SCcccccc6

Functional groups:
CS

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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: -0.294

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Chemical structure download