Keyword(s): Human Metabolites
Molecule Category Free-form
UNII LPY85O5KQO
EPA CompTox DTXSID2041753

Structure

InChI Key MPKTWNYCNKUVKZ-UHFFFAOYSA-N
Smiles CN(C)C(=S)SCN1CCOCC1
InChI
InChI=1S/C8H16N2OS2/c1-9(2)8(12)13-7-10-3-5-11-6-4-10/h3-7H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H16N2O1S2
Molecular Weight 220.07
AlogP 0.86
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 15.71
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 31848-11-0
NORMAN SUSDAT
FDA SRS LPY85O5KQO
PubChem 35953
ChemSpider 33067.0