Summary

IMPPAT Phytochemical identifier: IMPHY017722

Phytochemical name: Thiobenzoic acid

Synonymous chemical names:
thiobenzoic acid

External chemical identifiers:
CID:7414, ChEMBL:CHEMBL1955873, ZINC:ZINC000005226314, FDASRS:GBG5RLO56N, SureChEMBL:SCHEMBL37017, MolPort-001-781-633

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Chemical structure information

SMILES:
SC(=O)c1ccccc1

InChI:
InChI=1S/C7H6OS/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)

InChIKey:
UIJGNTRUPZPVNG-UHFFFAOYSA-N

DeepSMILES:
SC=O)cccccc6

Functional groups:
cC(=O)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

ClassyFire Subclass: Benzoic acids and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: -0.178

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Chemical structure download