Structure Database (LMSD)
Common Name
Ethyl 3-mercaptobutyrate
Systematic Name
ethyl 3-sulfanylbutanoate
Synonyms
No other lipid differing only in stereochemistry/bond geometry found
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
Main
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
References
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