2,4-dichloro(1,2,3,4,5,6-13C6)phenyl ethyl (propylsulfanyl)(sulfanylidene)phosphonite

• ChemBase ID: 177077
• Molecular Formular: C11H15Cl2O2PS2
• Molecular Mass: 351.20129003
• Monoisotopic Mass: 349.98294274
• SMILES: [13cH]1[13c]([13cH][13cH][13c]([13c]1Cl)OP(=S)(SCCC)OCC)Cl
• Canonical SMILES: CCCSP(=S)(O[13c]1[13cH][13cH][13c]([13cH][13c]1Cl)Cl)OCC
• InChI: InChI=1S/C11H15Cl2O2PS2/c1-3-7-18-16(17,14-4-2)15-11-6-5-9(12)8-10(11)13/h5-6,8H,3-4,7H2,1-2H3/i5+1,6+1,8+1,9+1,10+1,11+1
• InChIKey: FITIWKDOCAUBQD-DQBWMHBMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro(1,2,3,4,5,6-^1^3C₆)phenyl ethyl (propylsulfanyl)(sulfanylidene)phosphonite
• IUPAC Traditional name: 2,4-dichloro(1,2,3,4,5,6-^1^3C₆)phenyl ethyl propylsulfanyl(sulfanylidene)phosphonite
• Synonyms: Phosphorodithioic Acid O-(2,4-Dichlorophenyl) O-Ethyl S-Propyl Ester-13C6; Prothiophos-13C6; Tokuthion-13C6; Toyodan-13C6; Prothiofos-13C6

Database IDs

• PubChem SID: 164232987
• PubChem CID: 46782808

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.600778
• LogD (pH = 7.4): 5.600778
• Log P: 5.600778
• Molar Refractivity: 85.997 cm^3
• Polarizability: 34.471786 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - P838842

Labelled organophosphate insecticide

REFERENCES

• Meng, Z., et al.: Biotechnol. Lett., 25, 1075 (2003)
• Hirahara, Y., et al.: J. Health Sci., 51, 617 (2003)
• Takeuchi, S., et al.: Toxicol. App. Pharmacol., 217, 235 (2003)
• Fujioka, K., et al.: Chem. Res. Toxicol., 20, 1211 (2003)