Summary

IMPPAT Phytochemical identifier: IMPHY005144

Phytochemical name: Phenethyl isothiocyanate

Synonymous chemical names:
1-phenylethylisothiocyanate, 2-ph-et-isothiocyanate, 2-phenylethyl isothiocyanate, 2-phenylethyl-isothiocyanate, 2-phenylethylisothiocyanate, phenethyl isothiocyante, phenylethyl isothiocyanate, phenylethyl isothiocyanate a

External chemical identifiers:
CID:16741, ChEMBL:CHEMBL151649, ChEBI:351346, ZINC:ZINC000002022074, FDASRS:6U7TFK75KV, SureChEMBL:SCHEMBL156960, MolPort-000-146-876

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Chemical structure information

SMILES:
S=C=NCCc1ccccc1

InChI:
InChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2

InChIKey:
IZJDOKYDEWTZSO-UHFFFAOYSA-N

DeepSMILES:
S=C=NCCcccccc6

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: 0.169

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Covalent inhibitor information

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Chemical structure download