4,4,4-trifluoro-2-({[methyl(4-methylphenyl)oxo-$l^{6}-sulfanylidene]amino}methylidene)-1-(thiophen-2-yl)butane-1,3-dione

• ChemBase编号: 95912
• 分子式: C17H14F3NO3S2
• 平均质量: 401.4231696
• 单一同位素质量: 401.03671997
• SMILES: S(=N/C=C(\C(=O)C(F)(F)F)/C(=O)c1cccs1)(=O)(c1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)S(=N/C=C(\C(=O)C(F)(F)F)/C(=O)c1cccs1)(=O)C
• InChI: InChI=1S/C17H14F3NO3S2/c1-11-5-7-12(8-6-11)26(2,24)21-10-13(16(23)17(18,19)20)15(22)14-4-3-9-25-14/h3-10H,1-2H3
• InChIKey: NNWLDNMONHJSRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,4-trifluoro-2-({[methyl(4-methylphenyl)oxo-$l^{6}-sulfanylidene]amino}methylidene)-1-(thiophen-2-yl)butane-1,3-dione
• IUPAC传统名: 4,4,4-trifluoro-2-({[methyl(4-methylphenyl)oxo-$l^{6}-sulfanylidene]amino}methylidene)-1-(thiophen-2-yl)butane-1,3-dione
• 别名: 4,4,4-trifluoro-2-({[1-methyl-1-(4-methylphenyl)-1-oxo-lambda~6~-sulphanylidene]amino}methylidene)-1-(2-thienyl)butane-1,3-dione

登记号

• MDL号: MFCD09998124
• PubChem SID: 162082561
• PubChem CID: 2780629

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.2104435
• LogD (pH = 7.4): 4.210444
• Log P: 4.210444
• 摩尔折射率: 94.407 cm^3
• 极化性: 35.46582 Å^3
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true