2-sulfanyl-4-(thiophen-2-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile

• ChemBase编号: 59049
• 分子式: C11H5F3N2S2
• 平均质量: 286.2960096
• 单一同位素质量: 285.98462483
• SMILES: c1c(nc(c(c1c1cccs1)C#N)S)C(F)(F)F
• Canonical SMILES: N#Cc1c(S)nc(cc1c1cccs1)C(F)(F)F
• InChI: InChI=1S/C11H5F3N2S2/c12-11(13,14)9-4-6(8-2-1-3-18-8)7(5-15)10(17)16-9/h1-4H,(H,16,17)
• InChIKey: BBYPCRAVQCXOKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-sulfanyl-4-(thiophen-2-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile
• IUPAC传统名: 2-sulfanyl-4-(thiophen-2-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile
• 别名: 2-Mercapto-4-(2-thienyl)-6-(trifluoromethyl)-nicotinonitrile

登记号

• MDL号: MFCD02063538
• PubChem SID: 162063812
• PubChem CID: 722131

理论计算性质

• Acid pKa: 6.702567
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9620059
• LogD (pH = 7.4): 3.2848842
• Log P: 3.9874065
• 摩尔折射率: 65.5738 cm^3
• 极化性: 25.02518 Å^3
• 极化表面积: 36.68 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false