Keyword(s): Human Metabolites
Molecule Category Free-form
UNII PWU99AJD9C
EPA CompTox DTXSID7070260

Structure

InChI Key IRDMKAMOSXNGFZ-UHFFFAOYSA-N
Smiles Cc1cc(SSc2cc(C)cc(C)c2)cc(C)c1
InChI
InChI=1S/C16H18S2/c1-11-5-12(2)8-15(7-11)17-18-16-9-13(3)6-14(4)10-16/h5-10H,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H18S2
Molecular Weight 274.08
AlogP 5.72
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 65151-60-2
NORMAN SUSDAT
FDA SRS PWU99AJD9C
PubChem 103279
ChemSpider 93267.0