(5,6-dichloropyridin-3-yl)[(2,4-difluorophenyl)sulfanyl]methanone

• ChemBase编号: 96664
• 分子式: C12H5Cl2F2NOS
• 平均质量: 320.1420064
• 单一同位素质量: 318.94369659
• SMILES: S(c1c(cc(cc1)F)F)C(=O)c1cc(c(nc1)Cl)Cl
• Canonical SMILES: Fc1ccc(c(c1)F)SC(=O)c1cnc(c(c1)Cl)Cl
• InChI: InChI=1S/C12H5Cl2F2NOS/c13-8-3-6(5-17-11(8)14)12(18)19-10-2-1-7(15)4-9(10)16/h1-5H
• InChIKey: YPORHXJBSIUMMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5,6-dichloropyridin-3-yl)[(2,4-difluorophenyl)sulfanyl]methanone
• IUPAC传统名: (5,6-dichloropyridin-3-yl)[(2,4-difluorophenyl)sulfanyl]methanone
• 别名: S-(2,4-difluorophenyl) 5,6-dichloropyridine-3-carbothioate

登记号

• MDL号: MFCD02180806
• PubChem SID: 162083313
• PubChem CID: 2781883

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.6052337
• LogD (pH = 7.4): 4.6052337
• Log P: 4.6052337
• 摩尔折射率: 73.251 cm^3
• 极化性: 27.393375 Å^3
• 极化表面积: 29.96 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true