Structure Database (LMSD)

Common Name
4-Mercapto-4-methylpentan-2-one
Systematic Name
4-Mercapto-4-methylpentan-2-one
Synonyms
LM ID
LMFA12000335
Status
Active
Exact Mass
Calculate m/z
132.060887
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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
CHEBI ID
PubChem CID

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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