(2,5-dichloropyridin-3-yl)({[3-(trifluoromethyl)phenyl]sulfanyl})methanone

• ChemBase编号: 96701
• 分子式: C13H6Cl2F3NOS
• 平均质量: 352.1590496
• 单一同位素质量: 350.94992484
• SMILES: n1cc(cc(c1Cl)C(=O)Sc1cccc(c1)C(F)(F)F)Cl
• Canonical SMILES: Clc1cnc(c(c1)C(=O)Sc1cccc(c1)C(F)(F)F)Cl
• InChI: InChI=1S/C13H6Cl2F3NOS/c14-8-5-10(11(15)19-6-8)12(20)21-9-3-1-2-7(4-9)13(16,17)18/h1-6H
• InChIKey: BJGCRNHWZRXUJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,5-dichloropyridin-3-yl)({[3-(trifluoromethyl)phenyl]sulfanyl})methanone
• IUPAC传统名: (2,5-dichloropyridin-3-yl)({[3-(trifluoromethyl)phenyl]sulfanyl})methanone
• 别名: 3-(trifluoromethyl)phenyl 2,5-dichloropyridine-3-carbothioate

登记号

• MDL号: MFCD00221409
• PubChem SID: 162083350
• PubChem CID: 2781940

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.197678
• LogD (pH = 7.4): 5.197678
• Log P: 5.197678
• 摩尔折射率: 78.7919 cm^3
• 极化性: 29.091587 Å^3
• 极化表面积: 29.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false