Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 665I2LWS8I
EPA CompTox DTXSID40195565

Structure

InChI Key RZBUXNXJKZHGLL-UHFFFAOYSA-N
Smiles CSCCCC=O
InChI
InChI=1S/C5H10OS/c1-7-5-3-2-4-6/h4H,2-3,5H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H10O1S1
Molecular Weight 118.05
AlogP 1.33
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 17.07
Heavy Atoms 7.0

Cross References

Resources Reference
CAS NUMBER 42919-64-2
NORMAN SUSDAT
FDA SRS 665I2LWS8I
PubChem 62000
ChemSpider 55848.0