(2H5)ethyl bis(butan-2-ylsulfanyl)phosphinate

• ChemBase ID: 163524
• Molecular Formular: C10H23O2PS2
• Molecular Mass: 270.392181
• Monoisotopic Mass: 270.08770861
• SMILES: C(C(SP(=O)(SC(CC)C)OCC)C)C
• Canonical SMILES: CCOP(=O)(SC(CC)C)SC(CC)C
• InChI: InChI=1S/C10H23O2PS2/c1-6-9(4)14-13(11,12-8-3)15-10(5)7-2/h9-10H,6-8H2,1-5H3
• InChIKey: KXRPCFINVWWFHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₅)ethyl bis(butan-2-ylsulfanyl)phosphinate
• IUPAC Traditional name: (^2H₅)ethyl bis(sec-butylsulfanyl)phosphinate
• Synonyms: Phosphorodithioic Acid O-Ethyl-d5 S,S-Bis(1-methylpropyl) Ester; Sebufos-d5; Sebuphos-d5; Cadusafos-d5

Database IDs

• PubChem SID: 162257659
• PubChem CID: 46780147

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.0006366
• LogD (pH = 7.4): 4.0006366
• Log P: 4.0006366
• Molar Refractivity: 73.1724 cm^3
• Polarizability: 29.358854 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C060002

Labelled organophosphate pesticide used in the agriculture industry.

REFERENCES

• Hirahara, Y., et al.: J. Health Sci., 51, 617 (2005)
• Meher, H., et al.: Pesticide Res. J., 17, 85 (2005)
• Cho, K., et al.: J. Agric. Food Chem., 57, 1882 (2005)