Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID9069186

Structure

InChI Key CLSLQQCDHOZMDT-UHFFFAOYSA-N
Smiles CSSCc1ccco1
InChI
InChI=1S/C6H8OS2/c1-8-9-5-6-3-2-4-7-6/h2-4H,5H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H8O1S2
Molecular Weight 160.0
AlogP 2.79
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 13.14
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 57500-00-2
NORMAN SUSDAT
PubChem 62131
ChemSpider 55965.0