(2H3)methyl 3-methyl-4-(methylsulfanyl)phenyl (2H3)methoxy(sulfanylidene)phosphonite

• ChemBase ID: 168931
• Molecular Formular: C10H15O3PS2
• Molecular Mass: 278.328061
• Monoisotopic Mass: 278.02002297
• SMILES: c1c(c(ccc1OP(=S)(OC)OC)SC)C
• Canonical SMILES: CSc1ccc(cc1C)OP(=S)(OC)OC
• InChI: InChI=1S/C10H15O3PS2/c1-8-7-9(5-6-10(8)16-4)13-14(15,11-2)12-3/h5-7H,1-4H3
• InChIKey: PNVJTZOFSHSLTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₃)methyl 3-methyl-4-(methylsulfanyl)phenyl (^2H₃)methoxy(sulfanylidene)phosphonite
• IUPAC Traditional name: (^2H₃)methyl 3-methyl-4-(methylsulfanyl)phenyl (^2H₃)methoxy(sulfanylidene)phosphonite
• Synonyms: Phosphorothioic Acid O,O-Dimethyl-d6 O-[3-Methyl-4-(methylthio)phenyl]ester; ENT-25540-d6; Baycid-d6; Bayer 29493-d6; Mercaptophos-d6; Fenthion-d6

Database IDs

• PubChem SID: 162263063
• PubChem CID: 45039252

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.8032448
• LogD (pH = 7.4): 3.8032448
• Log P: 3.8032448
• Molar Refractivity: 73.6674 cm^3
• Polarizability: 29.401106 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Ethanol; Ether; Methanol
• Apperance: Liquid
• Boiling Point: 87°C

DETAILS

Toronto Research Chemicals - F278002

Labelled Fenthion, an organothiophosphate insecticide. Fenthion is also a potent acaricide.

REFERENCES

• Pati, B.R. et al.: Plant Soil, 80, 215 (1984)
• Barros, A.T. et al.: Vet. Parasitol., 96, 243 (1984)
• Kyriakidis, N.V. et al.: Food Chem., 91, 241 (1984)