Keyword(s): Human Metabolites
Molecule Category Free-form
UNII Q4H37DMQ4E
EPA CompTox DTXSID70241387

Structure

InChI Key GPORBOQNCZHDBJ-UHFFFAOYSA-N
Smiles CCCCSC(C)(C)CC(=O)C
InChI
InChI=1S/C10H20OS/c1-5-6-7-12-10(3,4)8-9(2)11/h5-8H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H20O1S1
Molecular Weight 188.12
AlogP 3.28
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 17.07
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 94278-21-4
NORMAN SUSDAT
FDA SRS Q4H37DMQ4E
PubChem 3024239
ChemSpider 2290215.0