Structure Database (LMSD)

Common Name
Methyl 2-(methylthio)butyrate
Systematic Name
methyl 2-(methylsulfanyl)butanoate
Synonyms
LM ID
LMFA07010938
Formula
C6H12O2S
Exact Mass
Calculate m/z
148.055802
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Short fatty esters [FA0710]

String Representations

InChiKey (Click to copy)
PBYSEUNXLXTEAN-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C6H12O2S/c1-4-5(9-3)6(7)8-2/h5H,4H2,1-3H3
SMILES (Click to copy)
CCC(C(OC)=O)SC

Other Databases

HMDB ID
HMDB0041306
CHEBI ID
165635
PubChem CID
560572

Calculated Physicochemical Properties

Heavy Atoms 9
Rings 0
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 145.81
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 1.59
Molar Refractivity 40.12

Admin

Created at
-
Updated at
6th Jun 2022