Summary

IMPPAT Phytochemical identifier: IMPHY017782

Phytochemical name: Methyl (methylthio)acetate

Synonymous chemical names:
methyl methylthioacetate

External chemical identifiers:
CID:85522, ChEBI:173329, ZINC:ZINC000004262387, FDASRS:GN58C28ML9, SureChEMBL:SCHEMBL1780903, MolPort-000-157-313

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Chemical structure information

SMILES:
CSCC(=O)OC

InChI:
InChI=1S/C4H8O2S/c1-6-4(5)3-7-2/h3H2,1-2H3

InChIKey:
HZYCAKGEXXKCDM-UHFFFAOYSA-N

DeepSMILES:
CSCC=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 esters

NP Classifier Class: Wax monoesters

NP-Likeness score: -0.851

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Chemical structure download