5-(dichloromethyl)-3-[4-(1,3-dithiolan-2-yl)phenyl]-1,2,4-oxadiazole

• ChemBase编号: 84422
• 分子式: C12H10Cl2N2OS2
• 平均质量: 333.2566
• 单一同位素质量: 331.96116031
• SMILES: n1c(onc1c1ccc(cc1)C1SCCS1)C(Cl)Cl
• Canonical SMILES: ClC(c1onc(n1)c1ccc(cc1)C1SCCS1)Cl
• InChI: InChI=1S/C12H10Cl2N2OS2/c13-9(14)11-15-10(16-17-11)7-1-3-8(4-2-7)12-18-5-6-19-12/h1-4,9,12H,5-6H2
• InChIKey: AWHOSLAORNIISD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(dichloromethyl)-3-[4-(1,3-dithiolan-2-yl)phenyl]-1,2,4-oxadiazole
• IUPAC传统名: 5-(dichloromethyl)-3-[4-(1,3-dithiolan-2-yl)phenyl]-1,2,4-oxadiazole
• 别名: 5-(dichloromethyl)-3-[4-(1,3-dithiolan-2-yl)phenyl]-1,2,4-oxadiazole

登记号

• MDL号: MFCD00125247
• PubChem SID: 162071538
• PubChem CID: 2782077

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.3670735
• LogD (pH = 7.4): 4.3670735
• Log P: 4.3670735
• 摩尔折射率: 94.3851 cm^3
• 极化性: 32.18823 Å^3
• 极化表面积: 38.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true