1,4-diethyl 2-{[bis(2H3)methoxy(sulfanylidene)-λ5-phosphanyl]sulfanyl}butanedioate

• ChemBase ID: 172474
• Molecular Formular: C10H19O6PS2
• Molecular Mass: 330.358021
• Monoisotopic Mass: 330.03606696
• SMILES: P(=S)(SC(C(=O)OCC)CC(=O)OCC)(OC)OC
• Canonical SMILES: CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC
• InChI: InChI=1S/C10H19O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(18,13-3)14-4/h8H,5-7H2,1-4H3
• InChIKey: JXSJBGJIGXNWCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-diethyl 2-{[bis(^2H₃)methoxy(sulfanylidene)-λ^5-phosphanyl]sulfanyl}butanedioate
• IUPAC Traditional name: 1,4-diethyl 2-{[bis(^2H₃)methoxy(sulfanylidene)-λ^5-phosphanyl]sulfanyl}butanedioate
• Synonyms: [(Dimethoxy-d6-phosphinothioyl)thio]butanedioic Acid Diethyl Ester; Carbofos-d6; Malathon-d6; Mercaptothion-d6; Phosphothion-d6; Cythion-d6; Malathion-d6

Database IDs

• PubChem SID: 164228384
• PubChem CID: 45039675

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8572832
• LogD (pH = 7.4): 1.8572832
• Log P: 1.8572832
• Molar Refractivity: 78.1823 cm^3
• Polarizability: 31.966846 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Slightly Soluble in Water
• Apperance: Clear Colorless oil
• Boiling Point: 156-157°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - M111002

Used as an insecticide.