Summary

IMPPAT Phytochemical identifier: IMPHY004525

Phytochemical name: 1-(Methylthio)-3-pentanone

Synonymous chemical names:
1-methylthiopentan-3-one

External chemical identifiers:
CID:522224, FDASRS:1D904C7W5B, SureChEMBL:SCHEMBL12943418

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Chemical structure information

SMILES:
CSCCC(=O)CC

InChI:
InChI=1S/C6H12OS/c1-3-6(7)4-5-8-2/h3-5H2,1-2H3

InChIKey:
LEZZIANNWFYCND-UHFFFAOYSA-N

DeepSMILES:
CSCCC=O)CC

Functional groups:
CC(C)=O, CSC

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty acyls

NP Classifier Class: Oxygenated hydrocarbons

NP-Likeness score: -0.097

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Chemical structure download