Summary

IMPPAT Phytochemical identifier: IMPHY016686

Phytochemical name: Hexyl 3-(methylthio)propanoate

Synonymous chemical names:
hexyl 3-methylthiopropionate

External chemical identifiers:
CID:91748563

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Chemical structure information

SMILES:
CCCC(CCOC(=O)CC)SC

InChI:
InChI=1S/C10H20O2S/c1-4-6-9(13-3)7-8-12-10(11)5-2/h9H,4-8H2,1-3H3

InChIKey:
LRZFIJCVXUBBRY-UHFFFAOYSA-N

DeepSMILES:
CCCCCCOC=O)CC))))))SC

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: -0.053

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Chemical structure download