Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 09Z25OV0OM
EPA CompTox DTXSID301020034

Structure

InChI Key PAXAYUXLROMDQU-UHFFFAOYSA-N
Smiles CSCCCCC(=O)OCC
InChI
InChI=1S/C8H16O2S/c1-3-10-8(9)6-4-5-7-11-2/h3-7H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H16O2S1
Molecular Weight 176.09
AlogP 2.08
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 26.3
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 233665-98-0
NORMAN SUSDAT
FDA SRS 09Z25OV0OM