Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 534Y509F25
EPA CompTox DTXSID0065561

Structure

InChI Key RPYHJOQRKNEXCU-UHFFFAOYSA-N
Smiles Cc1cc(C)c(SSc2c(C)cc(C)cc2)cc1
InChI
InChI=1S/C16H18S2/c1-11-5-7-15(13(3)9-11)17-18-16-8-6-12(2)10-14(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 13616-83-6
NORMAN SUSDAT
FDA SRS 534Y509F25
PubChem 83618
ChemSpider 75444.0