Summary

IMPPAT Phytochemical identifier: IMPHY003415

Phytochemical name: Benzyl thiocyanate

Synonymous chemical names:
benzyl-thiocyanate

External chemical identifiers:
CID:18170, ChEMBL:CHEMBL2251721, ChEBI:16017, ZINC:ZINC000001529490, FDASRS:YX8TAO9O90, SureChEMBL:SCHEMBL129196, MolPort-001-763-946

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Chemical structure information

SMILES:
N#CSCc1ccccc1

InChI:
InChI=1S/C8H7NS/c9-7-10-6-8-4-2-1-3-5-8/h1-5H,6H2

InChIKey:
ABNDFSOIUFLJAH-UHFFFAOYSA-N

DeepSMILES:
N#CSCcccccc6

Functional groups:
CSC#N

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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

ClassyFire Subclass: Benzyl thiocyanates

NP Classifier Biosynthetic pathway: Amino acids and Peptides, Shikimates and Phenylpropanoids

NP Classifier Superclass: Small peptides

NP Classifier Class: Aminoacids

NP-Likeness score: -0.617

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Chemical structure download