Summary

IMPPAT Phytochemical identifier: IMPHY006550

Phytochemical name: Thymol

Synonymous chemical names:
2-isopropyl-5-methylphenol, thymol, thymol*

External chemical identifiers:
CID:6989, ChEMBL:CHEMBL29411, ChEBI:27607, ZINC:ZINC000000967597, FDASRS:3J50XA376E, SureChEMBL:SCHEMBL22165, MolPort-001-791-636

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Chemical structure information

SMILES:
Cc1ccc(c(c1)O)C(C)C

InChI:
InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3

InChIKey:
MGSRCZKZVOBKFT-UHFFFAOYSA-N

DeepSMILES:
Ccccccc6)O))CC)C

Functional groups:
cO

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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: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Monoterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Menthane monoterpenoids

NP-Likeness score: 0.35

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Chemical structure download