Keyword(s): Human Metabolites
Molecule Category Free-form
UNII MC7G128ACI
EPA CompTox DTXSID1062417

Structure

InChI Key AKGAHYLJHAOPKQ-UHFFFAOYSA-N
Smiles CCCCCC(=O)SC
InChI
InChI=1S/C7H14OS/c1-3-4-5-6-7(8)9-2/h3-6H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H14O1S1
Molecular Weight 146.08
AlogP 2.46
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 17.07
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 2432-77-1
NORMAN SUSDAT
FDA SRS MC7G128ACI
PubChem 75515
ChemSpider 68041.0