Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 861Y585151
EPA CompTox DTXSID3070200

Structure

InChI Key YASJBOGVCIGVND-UHFFFAOYSA-N
Smiles Cc1cccc(SSc2c(C)cccc2C)c1C
InChI
InChI=1S/C16H18S2/c1-11-7-6-10-15(14(11)4)17-18-16-12(2)8-5-9-13(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 65087-15-2
NORMAN SUSDAT
FDA SRS 861Y585151
PubChem 103167
ChemSpider 9255.0