Summary

IMPPAT Phytochemical identifier: IMPHY015624

Phytochemical name: Octadecyl 2-(2-octadecoxy-2-oxoethyl)sulfanylacetate

Synonymous chemical names:
dioctadecyl thiodiacetate

External chemical identifiers:
CID:583260

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Chemical structure information

SMILES:
CCCCCCCCCCCCCCCCCCOC(=O)CSCC(=O)OCCCCCCCCCCCCCCCCCC

InChI:
InChI=1S/C40H78O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-43-39(41)37-45-38-40(42)44-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-38H2,1-2H3

InChIKey:
GIZCSQLWVMDAOE-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCCCCCCCCCCOC=O)CSCC=O)OCCCCCCCCCCCCCCCCCC

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: Dicarboxylic acids and derivatives

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: -0.135

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Chemical structure download