(6-chloropyridin-3-yl)[(4-methylphenyl)sulfanyl]methanone

• ChemBase编号: 86547
• 分子式: C13H10ClNOS
• 平均质量: 263.7426
• 单一同位素质量: 263.01716263
• SMILES: S(c1ccc(cc1)C)C(=O)c1cnc(cc1)Cl
• Canonical SMILES: Cc1ccc(cc1)SC(=O)c1ccc(nc1)Cl
• InChI: InChI=1S/C13H10ClNOS/c1-9-2-5-11(6-3-9)17-13(16)10-4-7-12(14)15-8-10/h2-8H,1H3
• InChIKey: MHHZZQMMRUGRQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (6-chloropyridin-3-yl)[(4-methylphenyl)sulfanyl]methanone
• IUPAC传统名: (6-chloropyridin-3-yl)[(4-methylphenyl)sulfanyl]methanone
• 别名: 4-methylphenyl 6-chloropyridine-3-carbothioate

登记号

• MDL号: MFCD00177640
• PubChem SID: 162073663
• PubChem CID: 2799327

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.229206
• LogD (pH = 7.4): 4.2292066
• Log P: 4.2292066
• 摩尔折射率: 73.0546 cm^3
• 极化性: 27.674456 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