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

• ChemBase编号: 86722
• 分子式: C13H9Cl2NOS
• 平均质量: 298.18766
• 单一同位素质量: 296.97819027
• SMILES: n1cc(cc(c1Cl)C(=O)Sc1ccc(cc1)C)Cl
• Canonical SMILES: Cc1ccc(cc1)SC(=O)c1cc(Cl)cnc1Cl
• InChI: InChI=1S/C13H9Cl2NOS/c1-8-2-4-10(5-3-8)18-13(17)11-6-9(14)7-16-12(11)15/h2-7H,1H3
• InChIKey: YNFRFBZLYSIVLV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00221408
• PubChem SID: 162073838
• PubChem CID: 2800038

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.833251
• LogD (pH = 7.4): 4.833251
• Log P: 4.833251
• 摩尔折射率: 77.8594 cm^3
• 极化性: 29.593897 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