Structure Database (LMSD)
Common Name
Methyl 3-mercaptobutanoate
Systematic Name
methyl 3-sulfanylbutanoate
Synonyms
3D model of Methyl 3-mercaptobutanoate
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
BHDKXXOGPCSBQI-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C5H10O2S/c1-4(8)3-5(6)7-2/h4,8H,3H2,1-2H3
SMILES (Click to copy)
O=C(CC(C)S)OC
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
8
Rings
0
Aromatic Rings
0
Rotatable Bonds
3
Van der Waals Molecular Volume
128.51
Topological Polar Surface Area
26.30
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
2
logP
1.15
Molar Refractivity
35.59
Admin
Created at
-
Updated at
6th Jun 2022