Structure Database (LMSD)

HS O
Common Name
4-Mercapto-4-methylpentan-2-one
Systematic Name
4-Mercapto-4-methylpentan-2-one
Synonyms
LM ID
LMFA12000335
Formula
C6H12OS
Exact Mass
Calculate m/z
132.060887
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Oxygenated hydrocarbons [FA12]

String Representations

InChiKey (Click to copy)
QRNZMFDCKKEPSX-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C6H12OS/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H3
SMILES (Click to copy)
CC(C)(S)CC(=O)C

References

Other Databases

HMDB ID
HMDB0031519
CHEBI ID
77856
PubChem CID
88290

Calculated Physicochemical Properties

Heavy Atoms 8
Rings 0
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 137.02
Topological Polar Surface Area 17.07
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 1
logP 1.96
Molar Refractivity 38.87

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Created at
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Updated at
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