Structure Database (LMSD)

Common Name
Ethyl 3-mercaptobutyrate
Systematic Name
ethyl 3-sulfanylbutanoate
Synonyms
LM ID
LMFA07010863
Status
Active
Exact Mass
Calculate m/z
148.055802
Formula
C6H12O2S
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Short fatty esters [FA0710]
Fatty Acids and Conjugates [FA01]
Thia fatty acids [FA0113]

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

Other Databases

HMDB ID
HMDB0032271
PubChem CID
9833996

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