Summary

IMPPAT Phytochemical identifier: IMPHY006339

Phytochemical name: Methyl 3-(methylthio)propionate

Synonymous chemical names:
2-methyl-3-methylthio-propanoate, methyl 3-(methylthio)propanoate, methyl 3-methylthiopropionate

External chemical identifiers:
CID:61641, ChEMBL:CHEMBL119603, ChEBI:173552, ZINC:ZINC000001707856, FDASRS:28913SS9T9, SureChEMBL:SCHEMBL857398, MolPort-003-925-764

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Chemical structure information

SMILES:
CSCCC(=O)OC

InChI:
InChI=1S/C5H10O2S/c1-7-5(6)3-4-8-2/h3-4H2,1-2H3

InChIKey:
DMMJVMYCBULSIS-UHFFFAOYSA-N

DeepSMILES:
CSCCC=O)OC

Functional groups:
COC(C)=O, CSC

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Carboxylic acid derivatives

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty Acids and Conjugates

NP Classifier Class: Thia fatty acids

NP-Likeness score: -0.676

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Chemical structure download