Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 16M96H9MAU
EPA CompTox DTXSID3070202

Structure

InChI Key FUKWNYMTHBJUBG-UHFFFAOYSA-N
Smiles Cc1cc(SSc2c(C)c(C)ccc2)cc(C)c1
InChI
InChI=1S/C16H18S2/c1-11-8-12(2)10-15(9-11)17-18-16-7-5-6-13(3)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 65087-17-4
NORMAN SUSDAT
FDA SRS 16M96H9MAU
PubChem 103169
ChemSpider 93183.0