Keyword(s): Human Metabolites
Molecule Category Free-form
UNII U23D90360U
EPA CompTox DTXSID5070070

Structure

InChI Key VZHQKOOUOJXBDL-UHFFFAOYSA-N
Smiles Cc1c(C)cc(SSc2cc(C)c(C)cc2)cc1
InChI
InChI=1S/C16H18S2/c1-11-5-7-15(9-13(11)3)17-18-16-8-6-12(2)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 64346-07-2
NORMAN SUSDAT
FDA SRS U23D90360U
PubChem 116572
ChemSpider 102182.0