Keyword(s): Human Metabolites
Molecule Category Free-form
UNII S198JWN7XG
EPA CompTox DTXSID7070210

Structure

InChI Key OZWDRTMANSFLHH-UHFFFAOYSA-N
Smiles Cc1cccc(C)c1SSc1cc(C)c(C)cc1
InChI
InChI=1S/C16H18S2/c1-11-8-9-15(10-14(11)4)17-18-16-12(2)6-5-7-13(16)3/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 65104-33-8
NORMAN SUSDAT
FDA SRS S198JWN7XG
PubChem 103185
ChemSpider 93195.0