Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 5M3JN5QUG5
EPA CompTox DTXSID6067832

Structure

InChI Key KMXYCSRBFGUVHW-UHFFFAOYSA-N
Smiles CC(C)CC(=O)SC(C)C
InChI
InChI=1S/C8H16OS/c1-6(2)5-8(9)10-7(3)4/h6-7H,5H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H16O1S1
Molecular Weight 160.09
AlogP 2.7
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 17.07
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 34322-06-0
NORMAN SUSDAT
FDA SRS 5M3JN5QUG5
PubChem 118641
ChemSpider 106022.0