Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 481GSD6F7Q
EPA CompTox DTXSID70197779

Structure

InChI Key MLLYDWHLZFTQBY-UHFFFAOYSA-N
Smiles OC(=O)CCSCC(=O)O
InChI
InChI=1S/C5H8O4S/c6-4(7)1-2-10-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H8O4S1
Molecular Weight 164.01
AlogP 0.28
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 74.6
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 4938-00-5
NORMAN SUSDAT
FDA SRS 481GSD6F7Q
PubChem 71205
ChemSpider 64341.0