1-methyl-4-(phenylsulfanyl)pyridin-1-ium; tetrafluoroboranuide

• ChemBase编号: 95508
• 分子式: C12H12BF4NS
• 平均质量: 289.0999928
• 单一同位素质量: 289.07196367
• SMILES: [n+]1(ccc(cc1)Sc1ccccc1)C.[B-](F)(F)(F)F
• Canonical SMILES: F[B-](F)(F)F.C[n+]1ccc(cc1)Sc1ccccc1
• InChI: InChI=1S/C12H12NS.BF4/c1-13-9-7-12(8-10-13)14-11-5-3-2-4-6-11;2-1(3,4)5/h2-10H,1H3;/q+1;-1
• InChIKey: YCQYRAIEFZWINA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(phenylsulfanyl)pyridin-1-ium; tetrafluoroboranuide
• IUPAC传统名: 1-methyl-4-(phenylsulfanyl)pyridin-1-ium tetrafluoroborate
• 别名: 1-methyl-4-(phenylthio)pyridinium tetrafluoroborate

登记号

• MDL号: MFCD00829682
• PubChem SID: 162082157
• PubChem CID: 2779881

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): -0.9990455
• LogD (pH = 7.4): -0.9990455
• Log P: -0.9990455
• 摩尔折射率: 62.7406 cm^3
• 极化性: 24.11066 Å^3
• 极化表面积: 3.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true