Keyword(s): Human Metabolites
Molecule Category Free-form
UNII T434M5FP76
EPA CompTox DTXSID8021852

Structure

InChI Key TZOVOULUMXXLOJ-UHFFFAOYSA-N
Smiles Cc1ccc(SSc2ccc(C)cc2)cc1
InChI
InChI=1S/C14H14S2/c1-11-3-7-13(8-4-11)15-16-14-9-5-12(2)6-10-14/h3-10H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H14S2
Molecular Weight 246.05
AlogP 5.1
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 103-19-5
NORMAN SUSDAT
FDA SRS T434M5FP76
PubChem 66027
ChemSpider 13406.0