N-benzyl-2,2,2-trichloro-N'-(4-chloro-1,1-dioxo-1$l^{6}-thiolan-3-yl)ethanimidamide

• ChemBase编号: 85191
• 分子式: C13H14Cl4N2O2S
• 平均质量: 404.13946
• 单一同位素质量: 401.95300942
• SMILES: S1(=O)(=O)CC(/N=C(\C(Cl)(Cl)Cl)/NCc2ccccc2)C(C1)Cl
• Canonical SMILES: ClC1CS(=O)(=O)CC1/N=C(\C(Cl)(Cl)Cl)/NCc1ccccc1
• InChI: InChI=1S/C13H14Cl4N2O2S/c14-10-7-22(20,21)8-11(10)19-12(13(15,16)17)18-6-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,18,19)
• InChIKey: BZYTUPUKUQEHOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-2,2,2-trichloro-N'-(4-chloro-1,1-dioxo-1$l^{6}-thiolan-3-yl)ethanimidamide
• IUPAC传统名: N-benzyl-2,2,2-trichloro-N'-(4-chloro-1,1-dioxo-1$l^{6}-thiolan-3-yl)ethanimidamide
• 别名: N1-benzyl-N'1-(4-chloro-1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-2,2,2-trichloroethanimidamide

登记号

• MDL号: MFCD00583892
• PubChem SID: 162072307
• PubChem CID: 2795207

理论计算性质

• Acid pKa: 18.701374
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4619436
• LogD (pH = 7.4): 2.4620662
• Log P: 2.4620676
• 摩尔折射率: 90.7291 cm^3
• 极化性: 36.0947 Å^3
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true