Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID002572

Phytochemical name: Ethyl 3-(methylthio)propionate

Synonymous chemical names:
ethyl 3-(methylthio)propanoate, ethyl-β-methyl- thiopropionate, ethyl 3-(methy1thio)propanoate, ethyl 3-methyl thiopropionate

External chemical identifiers:
CID:CID_61592, ChEBI:CHEBI:87503, ZINC:ZINC000001648986, FDASRS:1AVT374NII, SureChEMBL:SCHEMBL1448036, MolPort-003-960-097

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Chemical structure information

SMILES:
CSCCC(=O)OCC

InChI:
InChI=1S/C6H12O2S/c1-3-8-6(7)4-5-9-2/h3-5H2,1-2H3

InChIKey:
YSNWHRKJEKWJNY-UHFFFAOYSA-N

DeepSMILES:
CSCCC=O)OCC

Functional groups:
CSC, COC(C)=O

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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 esters

NP Classifier Class: Wax monoesters

NP-Likeness score: -0.886

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Chemical structure download