bis(aziridin-1-yl)[2-(trichloromethyl)-4,5-dihydro-1H-imidazol-1-yl]-$l^{5}-phosphanethione

• ChemBase编号: 81986
• 分子式: C8H12Cl3N4PS
• 平均质量: 333.605441
• 单一同位素质量: 331.95858707
• SMILES: P(=S)(N1C(=NCC1)C(Cl)(Cl)Cl)(N1CC1)N1CC1
• Canonical SMILES: ClC(C1=NCCN1P(=S)(N1CC1)N1CC1)(Cl)Cl
• InChI: InChI=1S/C8H12Cl3N4PS/c9-8(10,11)7-12-1-2-15(7)16(17,13-3-4-13)14-5-6-14/h1-6H2
• InChIKey: MJFTWFZZGOVVBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: bis(aziridin-1-yl)[2-(trichloromethyl)-4,5-dihydro-1H-imidazol-1-yl]-$l^{5}-phosphanethione
• IUPAC传统名: bis(aziridin-1-yl)[2-(trichloromethyl)-4,5-dihydroimidazol-1-yl]-$l^{5}-phosphanethione
• 别名: diaziran-1-yl[2-(trichloromethyl)-4,5-dihydro-1H-imidazol-1-yl]phosphine sulphide

登记号

• MDL号: MFCD00186741
• PubChem SID: 162069105
• PubChem CID: 589926

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.72627723
• LogD (pH = 7.4): 0.7262777
• Log P: 0.7262777
• 摩尔折射率: 77.8598 cm^3
• 极化性: 30.497633 Å^3
• 极化表面积: 21.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true