Structure Database (LMSD)
Common Name
Ethyl 3-mercaptobutyrate
Systematic Name
ethyl 3-sulfanylbutanoate
Synonyms
3D model of Ethyl 3-mercaptobutyrate
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)
FPBCNQQYLDBWMH-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C6H12O2S/c1-3-8-6(7)4-5(2)9/h5,9H,3-4H2,1-2H3
SMILES (Click to copy)
O=C(CC(C)S)OCC
Other Databases
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
1.83
Molar Refractivity
40.70
Admin
Created at
-
Updated at
6th Jun 2022