Keyword(s): Human Metabolites
Molecule Category Free-form
UNII RV59PND975
EPA CompTox DTXSID7046463

Structure

InChI Key YPIQVCUJEKAZCP-UHFFFAOYSA-N
Smiles O=C(OC(C)C)C(C(=O)OC(C)C)=C1SC=CS1
InChI
InChI=1/C12H16O4S2/c1-7(2)15-10(13)9(11(14)16-8(3)4)12-17-5-6-18-12/h5-8H,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H16O4S2
Molecular Weight 288.05
AlogP 3.05
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 4.0
Polar Surface Area 52.6
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 59937-28-9
NORMAN SUSDAT
FDA SRS RV59PND975
PubChem 4006