Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 0O09494G0U
EPA CompTox DTXSID7041837

Structure

InChI Key IATBEFPCSHFQJS-UHFFFAOYSA-N
Smiles COP(=S)(OC)OCCSC
InChI
InChI=1S/C5H13O3PS2/c1-6-9(10,7-2)8-4-5-11-3/h4-5H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H13O3P1S2
Molecular Weight 216.0
AlogP 1.88
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 6.0
Polar Surface Area 27.69
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 682-80-4
NORMAN SUSDAT
FDA SRS 0O09494G0U
PubChem 115123
ChemSpider 103017.0