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

• ChemBase编号: 127120
• 分子式: C12H26O6P2S4
• 平均质量: 456.538762
• 单一同位素质量: 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

名称和登记号

名称

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

登记号

• CAS号: 78-34-2
• PubChem SID: 162221443
• PubChem CID: 6531
• Chemspider ID: 6283
• 美国药典/FDA物质标识码: J2DF82JA7N
• 维基百科标题: Dioxathion

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.3824644
• LogD (pH = 7.4): 4.3824644
• Log P: 4.3824644
• 摩尔折射率: 111.8714 cm^3
• 极化性: 45.91567 Å^3
• 极化表面积: 55.38 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Insoluble in water
• 外观: Thick reddish-brown liquid/powder, garlic odor
• 熔点: −20 oC

安全信息

• 安全公开号: R