Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 96L21ZJ8JC
EPA CompTox DTXSID4064929

Structure

InChI Key SKGVGRLWZVRZDC-UHFFFAOYSA-N
Smiles CCCCOC(=O)CS
InChI
InChI=1S/C6H12O2S/c1-2-3-4-8-6(7)5-9/h9H,2-5H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H12O2S1
Molecular Weight 148.06
AlogP 1.26
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 26.3
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 10047-28-6
NORMAN SUSDAT
FDA SRS 96L21ZJ8JC
PubChem 82321
ChemSpider 74292.0