diethyl sulfanyl(sulfanylidene)phosphonite amine

• ChemBase ID: 148762
• Molecular Formular: C4H14NO2PS2
• Molecular Mass: 203.263221
• Monoisotopic Mass: 203.02035732
• SMILES: CCOP(=S)(OCC)S.N
• Canonical SMILES: CCOP(=S)(OCC)S.N
• InChI: InChI=1S/C4H11O2PS2.H3N/c1-3-5-7(8,9)6-4-2;/h3-4H2,1-2H3,(H,8,9);1H3
• InChIKey: HFRHTRKMBOQLLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl sulfanyl(sulfanylidene)phosphonite amine
• IUPAC Traditional name: O,O-diethyl dithiophosphate amine
• Synonyms: Diethyl dithiophosphate ammonium salt; Phosphorodithioic Acid O,O-Diethyl Ester Ammonium Salt; Ammonium Ethyl Phosphorodithioate; Ammonium O,O-Diethyl Dithiophosphate; Ammonium O,O-Diethyl Phosphorodithioate; Ammonium Di-O-ethyl Dithiophosphate; Ammonium Diethyldithiophosphate; NF 133; O,O-Diethyl Ammonium Phosphorodithioate; O,O-Diethylphosphorodithioic Acid Ammonium Salt; O,O-Diethyl Dithiophosphate Ammonium Salt; 二乙基二硫代磷酸 铵盐

Database IDs

• CAS Number: 1068-22-0
• EC Number: 213-942-4
• MDL Number: MFCD00012635
• PubChem SID: 162242937; 24850688
• PubChem CID: 12614240

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

• Melting Point: 164-166 °C(lit.)

Safety Information

• RTECS: BP8145000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%
• Linear Formula: (C2H5O)2P(S)SNH4

DETAILS

Sigma Aldrich - 177792

Packaging
100 g in poly bottle

Toronto Research Chemicals - 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)