Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID0065432

Structure

InChI Key JBYHBIUXSCRTHZ-UHFFFAOYSA-N
Smiles COC(=O)C(SC(=S)N(C)C)SC(=S)N(C)C
InChI
InChI=1S/C9H16N2O2S4/c1-10(2)8(14)16-7(6(12)13-5)17-9(15)11(3)4/h7H,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H16N2O2S4
Molecular Weight 312.01
AlogP 1.64
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 3.0
Polar Surface Area 32.78
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 13393-56-1
NORMAN SUSDAT
PubChem 83401
ChemSpider 4605.0