Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID2067400

Structure

InChI Key JDWCALSZHJBMIQ-UHFFFAOYSA-N
Smiles Cc1cc(SSc2c(C)oc(C)c2)c(C)o1
InChI
InChI=1S/C12H14O2S2/c1-7-5-11(9(3)13-7)15-16-12-6-8(2)14-10(12)4/h5-6H,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H14O2S2
Molecular Weight 254.04
AlogP 4.91
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 3.0
Polar Surface Area 26.28
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 28588-73-0
NORMAN SUSDAT
PubChem 642117
ChemSpider 557342.0