Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 5TL9MQT49A
EPA CompTox DTXSID101286961

Structure

InChI Key NHBNAVLHRAPNKY-BYPYZUCNSA-N
Smiles COC(=O)[C@@H]1CSCN1
InChI
InChI=1/C5H9NO2S/c1-8-5(7)4-2-9-3-6-4/h4,6H,2-3H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H9NO2S
Molecular Weight 147.04
AlogP -0.18
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 38.33
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 42258-90-2
NORMAN SUSDAT
FDA SRS 5TL9MQT49A