2,6-diphenylthian-4-one

• ChemBase编号: 311133
• 分子式: C17H16OS
• 平均质量: 268.37334
• 单一同位素质量: 268.09218613
• SMILES: S1C(CC(=O)CC1c1ccccc1)c1ccccc1
• Canonical SMILES: O=C1CC(SC(C1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C17H16OS/c18-15-11-16(13-7-3-1-4-8-13)19-17(12-15)14-9-5-2-6-10-14/h1-10,16-17H,11-12H2
• InChIKey: PPJHHCQGZVIWAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-diphenylthian-4-one
• IUPAC传统名: 2,6-diphenylthian-4-one
• 别名: 2,6-diphenyltetrahydro-4H-thiopyran-4-one

登记号

• CAS号: 37014-01-0
• MDL号: MFCD01126780

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.3599114
• LogD (pH = 7.4): 4.3599114
• Log P: 4.3599114
• 摩尔折射率: 80.1295 cm^3
• 极化性: 31.574646 Å^3
• 极化表面积: 17.07 Å^2