2-{[(2,5-dichlorothiophen-3-yl)methyl]sulfanyl}pyridin-1-ium-1-olate

• ChemBase编号: 81350
• 分子式: C10H7Cl2NOS2
• 平均质量: 292.20468
• 单一同位素质量: 290.93461121
• SMILES: s1c(c(cc1Cl)CSc1cccc[n+]1[O-])Cl
• Canonical SMILES: Clc1sc(c(c1)CSc1cccc[n+]1[O-])Cl
• InChI: InChI=1S/C10H7Cl2NOS2/c11-8-5-7(10(12)16-8)6-15-9-3-1-2-4-13(9)14/h1-5H,6H2
• InChIKey: NRWTXDKJZDIDST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2,5-dichlorothiophen-3-yl)methyl]sulfanyl}pyridin-1-ium-1-olate
• IUPAC传统名: 2-{[(2,5-dichlorothiophen-3-yl)methyl]sulfanyl}pyridin-1-ium-1-olate
• 别名: 2-{[(2,5-dichloro-3-thienyl)methyl]thio}pyridinium-1-olate

登记号

• MDL号: MFCD01570038
• PubChem SID: 162068469
• PubChem CID: 2777221

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.671729
• LogD (pH = 7.4): 3.67173
• Log P: 3.67173
• 摩尔折射率: 69.2683 cm^3
• 极化性: 26.993992 Å^3
• 极化表面积: 25.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true