Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 09M61G924X
EPA CompTox DTXSID7069073

Structure

InChI Key XTGZALWKSBATBY-UHFFFAOYSA-N
Smiles Cc1cccc(SSc2c(C)c(C)ccc2)c1C
InChI
InChI=1S/C16H18S2/c1-11-7-5-9-15(13(11)3)17-18-16-10-6-8-12(2)14(16)4/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 55990-91-5
NORMAN SUSDAT
FDA SRS 09M61G924X
PubChem 91969
ChemSpider 83042.0