diethyl [(3-{[diethoxy(sulfanylidene)-λ5-phosphanyl]sulfanyl}-1,4-dioxan-2-yl)sulfanyl](sulfanylidene)phosphonite

• ChemBase ID: 127120
• Molecular Formular: C12H26O6P2S4
• Molecular Mass: 456.538762
• Monoisotopic Mass: 456.00874581
• SMILES: S=P(SC1OCCOC1SP(=S)(OCC)OCC)(OCC)OCC
• Canonical SMILES: CCOP(=S)(SC1OCCOC1SP(=S)(OCC)OCC)OCC
• InChI: InChI=1S/C12H26O6P2S4/c1-5-15-19(21,16-6-2)23-11-12(14-10-9-13-11)24-20(22,17-7-3)18-8-4/h11-12H,5-10H2,1-4H3
• InChIKey: VBKKVDGJXVOLNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl [(3-{[diethoxy(sulfanylidene)-λ^5-phosphanyl]sulfanyl}-1,4-dioxan-2-yl)sulfanyl](sulfanylidene)phosphonite
• IUPAC Traditional name: diethyl (3-{[diethoxy(sulfanylidene)-λ^5-phosphanyl]sulfanyl}-1,4-dioxan-2-yl)sulfanyl(sulfanylidene)phosphonite
• Synonyms: phosphorodithoic acic; S,S’-1,4-Dioxane- 2,3-Diyl; 0,0,0’,0’-Tetraethyl Ester; Navadel; DelnatexDelnav; Deltic; dioxane phosphate; Dioxathion

Database IDs

• CAS Number: 78-34-2
• PubChem SID: 162221443
• PubChem CID: 6531
• Chemspider ID: 6283
• Unique Ingredient Identifier: J2DF82JA7N
• Wikipedia Title: Dioxathion

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.3824644
• LogD (pH = 7.4): 4.3824644
• Log P: 4.3824644
• Molar Refractivity: 111.8714 cm^3
• Polarizability: 45.91567 Å^3
• Polar Surface Area: 55.38 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Insoluble in water
• Apperance: Thick reddish-brown liquid/powder, garlic odor
• Melting Point: −20 oC

Safety Information

• Safety Statements: R