Summary

IMPPAT Phytochemical identifier: IMPHY016844

Phytochemical name: Cyclohexane, [(1-methylpropyl)thio]-

Synonymous chemical names:
sec-butyl cyclohexyl sulfide

External chemical identifiers:
CID:588508, SureChEMBL:SCHEMBL8702423

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Chemical structure information

SMILES:
CCC(SC1CCCCC1)C

InChI:
InChI=1S/C10H20S/c1-3-9(2)11-10-7-5-4-6-8-10/h9-10H,3-8H2,1-2H3

InChIKey:
BPQBIKVCRYZWCT-UHFFFAOYSA-N

DeepSMILES:
CCCSCCCCCC6)))))))C

Functional groups:
CSC

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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: Organosulfur compounds

ClassyFire Class: Thioethers

ClassyFire Subclass: Dialkylthioethers

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty acyls

NP Classifier Class: Hydrocarbons

NP-Likeness score: -0.342

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Chemical structure download