dimethyl {[2-(ethanesulfinyl)ethyl]sulfanyl}phosphonate

• ChemBase ID: 165395
• Molecular Formular: C6H15O4PS2
• Molecular Mass: 246.284661
• Monoisotopic Mass: 246.01493759
• SMILES: P(=O)(SCCS(=O)CC)(OC)OC
• Canonical SMILES: CCS(=O)CCSP(=O)(OC)OC
• InChI: InChI=1S/C6H15O4PS2/c1-4-13(8)6-5-12-11(7,9-2)10-3/h4-6H2,1-3H3
• InChIKey: PMCVMORKVPSKHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl {[2-(ethanesulfinyl)ethyl]sulfanyl}phosphonate
• IUPAC Traditional name: oxydemeton methyl
• Synonyms: S-[2-(Ethylsulfinyl)ethyl]phosphorothioic Acid O,O-Dimethyl Ester; Metaisosystox Sulfoxide; Metasystox R; Methyl Oxydemeton S; NSC 370785; O,O-Dimethyl S-[2-(Ethylsulfinyl)ethyl] Monothiophosphate; Oxydemeton M; Oxydemeton-methyl; R 2170; Demeton-S-methyl Sulfoxide

Database IDs

• CAS Number: 301-12-2
• PubChem SID: 162259528
• PubChem CID: 4618

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.5381832
• LogD (pH = 7.4): -0.5381832
• Log P: -0.5381832
• Molar Refractivity: 58.2679 cm^3
• Polarizability: 23.309189 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D231380

A metabolite of Demeton-S-methyl (D231370). An organophosphorus pesticide biomarker.

REFERENCES

• Edson, E.F., et al.: Pharm. J., 185, 365 (1960)
• Pozo, O., et al.: Anal. Bioanal. Chem., 389, 1765 (1960)
• Mezcua, M., et al.: Anal. Chem., 81, 913 (1960)