Summary

IMPPAT Phytochemical identifier: IMPHY016805

Phytochemical name: 4-Methylbenzenethiol

Synonymous chemical names:
p-methylbenzenthiol

External chemical identifiers:
CID:7811, ChEMBL:CHEMBL119359, ZINC:ZINC000019230140, FDASRS:6L2WW9XYZO, SureChEMBL:SCHEMBL72612, MolPort-000-157-563

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Chemical structure information

SMILES:
Cc1ccc(cc1)S

InChI:
InChI=1S/C7H8S/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3

InChIKey:
WLHCBQAPPJAULW-UHFFFAOYSA-N

DeepSMILES:
Ccccccc6))S

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: Thiophenols

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: -0.853

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Chemical structure download