Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID016906

Phytochemical name: Ethyl 3-mercaptopropionate

Synonymous chemical names:
ethyl 3-mercaptopropanoate

External chemical identifiers:
CID:CID_21625, ChEMBL:CHEMBL3234723, ChEBI:CHEBI:173554, ZINC:ZINC000000409355, FDASRS:22GQZ8P70D, SureChEMBL:SCHEMBL279949, MolPort-006-116-934

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Chemical structure information

SMILES:
SCCC(=O)OCC

InChI:
InChI=1S/C5H10O2S/c1-2-7-5(6)3-4-8/h8H,2-4H2,1H3

InChIKey:
CJQWLNNCQIHKHP-UHFFFAOYSA-N

DeepSMILES:
SCCC=O)OCC

Functional groups:
CS, 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: -0.344

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Chemical structure download