Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001463

Phytochemical name: 3-(Methylthio)propionaldehyde

Synonymous chemical names:
3-methylthiopropanal, methional, 3-(methylthio)propanal, 2-butanone, 3-(methy1thio)propanal, 3-methylthio propionaldehyde

External chemical identifiers:
CID:CID_18635, ChEMBL:CHEMBL333298, ChEBI:CHEBI:49017, ZINC:ZINC000001733699, FDASRS:0AAO8V0F1R, SureChEMBL:SCHEMBL40685, MolPort-001-791-808

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Chemical structure information

SMILES:
CSCCC=O

InChI:
InChI=1S/C4H8OS/c1-6-4-2-3-5/h3H,2,4H2,1H3

InChIKey:
CLUWOWRTHNNBBU-UHFFFAOYSA-N

DeepSMILES:
CSCCC=O

Functional groups:
CSC, CC=O

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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: Fatty aldehydes

NP-Likeness score: 0.612

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Chemical structure download