1-{3,4-dimethylthieno[2,3-b]thiophen-2-yl}-3-phenylprop-2-en-1-one

• ChemBase编号: 82588
• 分子式: C17H14OS2
• 平均质量: 298.42246
• 单一同位素质量: 298.04860707
• SMILES: s1c2c(c(c1C(=O)/C=C/c1ccccc1)C)c(cs2)C
• Canonical SMILES: O=C(c1sc2c(c1C)c(cs2)C)/C=C/c1ccccc1
• InChI: InChI=1S/C17H14OS2/c1-11-10-19-17-15(11)12(2)16(20-17)14(18)9-8-13-6-4-3-5-7-13/h3-10H,1-2H3
• InChIKey: LUCRSYIJHNSIMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3,4-dimethylthieno[2,3-b]thiophen-2-yl}-3-phenylprop-2-en-1-one
• IUPAC传统名: 1-{3,4-dimethylthieno[2,3-b]thiophen-2-yl}-3-phenylprop-2-en-1-one
• 别名: 1-(3,4-dimethylthieno[2,3-b]thiophen-2-yl)-3-phenylprop-2-en-1-one

登记号

• MDL号: MFCD00107200
• PubChem SID: 162069707
• PubChem CID: 5708990

理论计算性质

• Acid pKa: 15.773334
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 6.061378
• LogD (pH = 7.4): 6.061378
• Log P: 6.061378
• 摩尔折射率: 86.1139 cm^3
• 极化性: 33.029926 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false