3-(4-chlorophenyl)-1-{3,4-dimethylthieno[2,3-b]thiophen-2-yl}prop-2-en-1-one

• ChemBase编号: 82591
• 分子式: C17H13ClOS2
• 平均质量: 332.86752
• 单一同位素质量: 332.00963472
• SMILES: s1c2c(c(c1C(=O)/C=C/c1ccc(cc1)Cl)C)c(cs2)C
• Canonical SMILES: Clc1ccc(cc1)/C=C/C(=O)c1sc2c(c1C)c(cs2)C
• InChI: InChI=1S/C17H13ClOS2/c1-10-9-20-17-15(10)11(2)16(21-17)14(19)8-5-12-3-6-13(18)7-4-12/h3-9H,1-2H3
• InChIKey: JEQTYUGJBYNBMX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00109377
• PubChem SID: 162069710
• PubChem CID: 5708992

理论计算性质

• Acid pKa: 15.718821
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 6.6654224
• LogD (pH = 7.4): 6.6654224
• Log P: 6.6654224
• 摩尔折射率: 90.9187 cm^3
• 极化性: 34.88818 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