Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 7PA43X9GML
EPA CompTox DTXSID80195322

Structure

InChI Key BQCCJWMQESHLIT-UHFFFAOYSA-N
Smiles CCCS(=O)CCC
InChI
InChI=1S/C6H14OS/c1-3-5-8(7)6-4-2/h3-6H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H14O1S1
Molecular Weight 134.08
AlogP 1.56
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 17.07
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 4253-91-2
NORMAN SUSDAT
FDA SRS 7PA43X9GML
PubChem 20252
ChemSpider 19078.0