tris[(2H9)butylsulfanyl]phosphane

• ChemBase ID: 172790
• Molecular Formular: C12H27PS3
• Molecular Mass: 298.511541
• Monoisotopic Mass: 298.10125049
• SMILES: P(SCCCC)(SCCCC)SCCCC
• Canonical SMILES: CCCCSP(SCCCC)SCCCC
• InChI: InChI=1S/C12H27PS3/c1-4-7-10-14-13(15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3
• InChIKey: KLAPGAOQRZTCBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tris[(^2H₉)butylsulfanyl]phosphane
• IUPAC Traditional name: tris[(^2H₉)butylsulfanyl]phosphane
• Synonyms: Phosphorotrithious Acid Tributyl-d27 Ester; Tris(butylthio)phosphine-d27; Tributyl Phosphorotrithioite-d27; NSC 27720-d27; Merphos-d27

Database IDs

• PubChem SID: 164228700
• PubChem CID: 46782133

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.769198
• LogD (pH = 7.4): 5.7692
• Log P: 5.7692
• Molar Refractivity: 89.0942 cm^3
• Polarizability: 34.780235 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - M257702

Labelled organophosphate pesticide used in the agriculture industry.

REFERENCES

• Abou-Donia, M., et al.: Toxicol. App. Pharmacol., 53, 439 (1980)
• Francis B., et al.: Neurotoxicol., 4, 139 (1980)