bis(1,2-13C2)ethyl sulfanyl(sulfanylidene)phosphonite amine

• ChemBase ID: 167337
• Molecular Formular: C4H14NO2PS2
• Molecular Mass: 207.23384035
• Monoisotopic Mass: 207.03377668
• SMILES: P(=S)(S)(O[13CH2][13CH3])O[13CH2][13CH3].N
• Canonical SMILES: [13CH3][13CH2]OP(=S)(O[13CH2][13CH3])S.N
• InChI: InChI=1S/C4H11O2PS2.H3N/c1-3-5-7(8,9)6-4-2;/h3-4H2,1-2H3,(H,8,9);1H3/i1+1,2+1,3+1,4+1
• InChIKey: HFRHTRKMBOQLLL-UJNKEPEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(1,2-^1^3C₂)ethyl sulfanyl(sulfanylidene)phosphonite amine
• IUPAC Traditional name: bis(1,2-^1^3C₂)ethyl sulfanyl(sulfanylidene)phosphonite amine
• Synonyms: Phosphorodithioic Acid O,O-Diethyl Ester-13C4 Ammonium Salt; Ammonium Ethyl Phosphorodithioate-13C4; Ammonium O,O-Diethyl Dithiophosphate-13C4; Ammonium O,O-Diethyl Phosphorodithioate-13C4; Ammonium Di-O-ethyl Dithiophosphate-13C4; Ammonium Diethyldithiophosphate-13C4; NF 133-13C4; O,O-Diethyl Ammonium Phosphorodithioate-13C4; O,O-Diethylphosphorodithioic Acid-13C4 Ammonium Salt; O,O-Diethyl Dithiophosphate-13C4 Ammonium Salt

Database IDs

• PubChem SID: 162261470
• PubChem CID: 71316053

CALCULATED PROPERTIES

• Acid pKa: 1.3514
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 0.5429469
• LogD (pH = 7.4): 0.54191536
• Log P: 2.0848842
• Molar Refractivity: 45.0958 cm^3
• Polarizability: 19.275204 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Off-White Solid
• Melting Point: 158-160°C

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - D444267

Labelled O,O-Diethyl Dithiophosphate (D444265). Used in the synthesis of novel phosphorothioates and phosphorodithioates as cholinesterase inhibitor.

REFERENCES

• Millard, C., et al.: J. Neurochem., 64, 1909 (1995)
• Nicolet, Y., et al.: J. Biol. Chem., 278, 41141 (1995)
• Casida, J., et al.: Chem. Res. Toxicol., 17, 983 (1995)