Summary

IMPPAT Phytochemical identifier: IMPHY017530

Phytochemical name: (2,6,6-Trimethylcyclohex-1-enylmethanesulfonyl)benzene

Synonymous chemical names:
(2,6,6-trimethylcyclohex-1-enylmethanesulfonyl)benzene

External chemical identifiers:
CID:586248, SureChEMBL:SCHEMBL3393374

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Chemical structure information

SMILES:
CC1=C(CS(=O)(=O)c2ccccc2)C(CCC1)(C)C

InChI:
InChI=1S/C16H22O2S/c1-13-8-7-11-16(2,3)15(13)12-19(17,18)14-9-5-4-6-10-14/h4-6,9-10H,7-8,11-12H2,1-3H3

InChIKey:
WQRHISGXRFLGKQ-UHFFFAOYSA-N

DeepSMILES:
CC=CCS=O)=O)cccccc6))))))))CCCC6)))C)C

Functional groups:
CC(C)=C(C)C, cS(C)(=O)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=S(=O)(CC1=CCCCC1)c1ccccc1

Scaffold Graph/Node level:
OS(O)(CC1CCCCC1)C1CCCCC1

Scaffold Graph level:
CC(C)(CC1CCCCC1)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Benzenesulfonyl compounds

NP Classifier Biosynthetic pathway: Terpenoids

NP-Likeness score: -0.045

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Chemical structure download