Structure Database (LMSD)

O S O O
Common Name
Ethyl 4-(acetylthio)butyrate
Systematic Name
ethyl 4-(acetylsulfanyl)butanoate
Synonyms
LM ID
LMFA07010866
Formula
C8H14O3S
Exact Mass
Calculate m/z
190.066367
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Short fatty esters [FA0710]

String Representations

InChiKey (Click to copy)
AKUUBUQNHOTPHG-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C8H14O3S/c1-3-11-8(10)5-4-6-12-7(2)9/h3-6H2,1-2H3
SMILES (Click to copy)
O=C(SCCCC(OCC)=O)C

References

Other Databases

HMDB ID
HMDB0032259
CHEBI ID
173908
PubChem CID
54048924

Calculated Physicochemical Properties

Heavy Atoms 12
Rings 0
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 186.56
Topological Polar Surface Area 43.37
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 3
logP 2.18
Molar Refractivity 49.99

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Created at
-
Updated at
6th Jun 2022