Keyword(s): Human Metabolites
Molecule Category Free-form
UNII R0O672BC6N
EPA CompTox DTXSID20232669

Structure

InChI Key FEUSECLJHOOSIM-UHFFFAOYSA-N
Smiles CCSCCCC=O
InChI
InChI=1S/C6H12OS/c1-2-8-6-4-3-5-7/h5H,2-4,6H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H12O1S1
Molecular Weight 132.06
AlogP 1.72
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 17.07
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 83803-71-8
NORMAN SUSDAT
FDA SRS R0O672BC6N
PubChem 3019337
ChemSpider 2286590.0