Structure Database (LMSD)

Common Name
Ethyl 4-(methylthio)butyrate
Systematic Name
ethyl 4-(methylsulfanyl)butanoate
Synonyms
LM ID
LMFA07010867
Formula
C7H14O2S
Exact Mass
Calculate m/z
162.071452
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)
QNLREUZIHJHXRK-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C7H14O2S/c1-3-9-7(8)5-4-6-10-2/h3-6H2,1-2H3
SMILES (Click to copy)
O(CC)C(=O)CCCSC

Other Databases

HMDB ID
HMDB0037620
CHEBI ID
193743
PubChem CID
5463935

Calculated Physicochemical Properties

Heavy Atoms 10
Rings 0
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 163.11
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 2.26
Molar Refractivity 45.23

Admin

Created at
-
Updated at
6th Jun 2022