dimethyl ({[(2H3)methylcarbamoyl]methyl}sulfanyl)phosphonate

• ChemBase ID: 175906
• Molecular Formular: C5H12NO4PS
• Molecular Mass: 213.191841
• Monoisotopic Mass: 213.0224655
• SMILES: N(C(=O)CSP(=O)(OC)OC)C
• Canonical SMILES: CNC(=O)CSP(=O)(OC)OC
• InChI: InChI=1S/C5H12NO4PS/c1-6-5(7)4-12-11(8,9-2)10-3/h4H2,1-3H3,(H,6,7)
• InChIKey: PZXOQEXFMJCDPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl ({[(^2H₃)methylcarbamoyl]methyl}sulfanyl)phosphonate
• IUPAC Traditional name: dimethyl {[(^2H₃)methylcarbamoyl]methyl}sulfanylphosphonate
• Synonyms: Phosphorothioic Acid O,O-dimethyl S-[2-(methyl-d3-amino)-2-oxoethyl]ester; Dimethoate O-Analog-d3; Dimethoate Oxon-d3; Folimat-d3; PO-Dimethoate-d3; Spraymate L 1700-d3; BAY 45432-d3; Bayer 45432-d3; Omethoate-d3

Database IDs

• CAS Number: 1189510-77-7
• PubChem SID: 164231816
• PubChem CID: 46782632

CALCULATED PROPERTIES

• Acid pKa: 15.455829
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5482093
• LogD (pH = 7.4): -0.5482093
• Log P: -0.5482093
• Molar Refractivity: 47.3456 cm^3
• Polarizability: 19.127748 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - O635502

Labelled insecticidal, acaricidal, and fungicidal combinations of carboxamides and other pesticides.

REFERENCES

• Wilkinson, C., et al.: Regul. Toxicol. Pharmacol., 31, 30 (2005)
• Dugo, G., et al.: Food Chem., 16, 435 (2005)
• Caldas, E., et al.: Toxicology, 222, 132 (2005)
• Cabras, P., et al.: J. Agric. Food Chem., 45, 2244 (2005)