3-[2-(2,5-dimethylthiophen-3-yl)cyclopent-1-en-1-yl]-2,5-dimethylthiophene

• ChemBase编号: 282567
• 分子式: C17H20S2
• 平均质量: 288.4707
• 单一同位素质量: 288.10064264
• SMILES: c1(C2=C(c3c(sc(c3)C)C)CCC2)c(sc(c1)C)C
• Canonical SMILES: Cc1sc(c(c1)C1=C(CCC1)c1cc(sc1C)C)C
• InChI: InChI=1S/C17H20S2/c1-10-8-16(12(3)18-10)14-6-5-7-15(14)17-9-11(2)19-13(17)4/h8-9H,5-7H2,1-4H3
• InChIKey: BSJQLYWEGJKBGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2,5-dimethylthiophen-3-yl)cyclopent-1-en-1-yl]-2,5-dimethylthiophene
• IUPAC传统名: 3-[2-(2,5-dimethylthiophen-3-yl)cyclopent-1-en-1-yl]-2,5-dimethylthiophene
• 别名: 3-[2-(2,5-dimethylthiophen-3-yl)cyclopent-1-en-1-yl]-2,5-dimethylthiophene

登记号

• MDL号: MFCD18380764
• PubChem SID: 180668098
• PubChem CID: 50987702

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 7.037046
• LogD (pH = 7.4): 7.037046
• Log P: 7.037046
• 摩尔折射率: 87.3124 cm^3
• 极化性: 32.648335 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

分子性质

理化性质

• 疏水性(logP): 6.745

产品相关信息

• 纯度: 95%