Keyword(s): Human Metabolites
Molecule Category Free-form
UNII G69HK72Q3Y
EPA CompTox DTXSID0066905

Structure

InChI Key DHANVOSHQILVNQ-UHFFFAOYSA-N
Smiles CSC(C)(C)CC(=O)C
InChI
InChI=1S/C7H14OS/c1-6(8)5-7(2,3)9-4/h5H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H14O1S1
Molecular Weight 146.08
AlogP 2.11
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 17.07
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 23550-40-5
NORMAN SUSDAT
FDA SRS G69HK72Q3Y
PubChem 4682590
ChemSpider 3870667.0