Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID0068159

Structure

InChI Key KKDLWQFJOGDMBI-UHFFFAOYSA-N
Smiles CCCN1C(=O)CSC1=S
InChI
InChI=1S/C6H9NOS2/c1-2-3-7-5(8)4-10-6(7)9/h2-4H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H9N1O1S2
Molecular Weight 175.01
AlogP 1.26
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 20.31
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 39123-31-4
NORMAN SUSDAT
PubChem 170162
ChemSpider 148786.0