METHYLTHIOISOHEPTANOATE

Structure

2D structure of METHYLTHIOISOHEPTANOATE
2D structure
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3D model

Drawn and modelled with RDKit, 3D viewer 3Dmol.js.

Names and identifiers

Name

METHYLTHIOISOHEPTANOATE

IUPAC name

6-(methylthio)heptanoic acid

SMILES

C(CCCCC(O)=O)(C)SC

General information

Molecular formula

C8H16O2S

Molecular weight

176.28 g/mol

Monoisotopic mass

176.0871 Da

Classification

Pathway:
Superclass:
Class:
Glycoside:
No

Chemical classification: NPClassifier (Kim et al., 2021)

Plants with the compound

Plant Plant part Amount Reference
Humulus lupulus L. essential oil -
List, P.H. and Horhammer, L., Hager's Handbuch der Pharmazeutischen Praxis, Vols. 2-6, Springer-Verlag, Berlin, 1969-1979.