Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00885718

Structure

InChI Key ZIXKPHHHPPZJFK-UHFFFAOYSA-N
Smiles O=C(OCC)CC1=CSC(=S)N1
InChI
InChI=1/C7H9NO2S2/c1-2-10-6(9)3-5-4-12-7(11)8-5/h4H,2-3H2,1H3,(H,8,11)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H9NO2S2
Molecular Weight 203.01
AlogP 1.54
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 39.19
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 38449-49-9
NORMAN SUSDAT