Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20957860

Structure

InChI Key DCXJVTJCKCFBDZ-UHFFFAOYSA-N
Smiles O=C(NC)C(SCCO)C
InChI
InChI=1/C6H13NO2S/c1-5(6(9)7-2)10-4-3-8/h5,8H,3-4H2,1-2H3,(H,7,9)

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H13NO2S
Molecular Weight 163.07
AlogP 0.69
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 52.82
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 36585-12-3
NORMAN SUSDAT
PubChem 118335