1-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]-3-(thiophen-2-yl)prop-2-en-1-one

• ChemBase编号: 82841
• 分子式: C16H14O2S2
• 平均质量: 302.41116
• 单一同位素质量: 302.04352169
• SMILES: s1c(ccc1C#CC(O)(C)C)C(=O)/C=C/c1cccs1
• Canonical SMILES: O=C(c1ccc(s1)C#CC(O)(C)C)/C=C/c1cccs1
• InChI: InChI=1S/C16H14O2S2/c1-16(2,18)10-9-13-6-8-15(20-13)14(17)7-5-12-4-3-11-19-12/h3-8,11,18H,1-2H3
• InChIKey: IKYPCZOCVDGHKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]-3-(thiophen-2-yl)prop-2-en-1-one
• IUPAC传统名: 1-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]-3-(thiophen-2-yl)prop-2-en-1-one
• 别名: 1-[5-(3-hydroxy-3-methylbut-1-ynyl)-2-thienyl]-3-(2-thienyl)prop-2-en-1-one

登记号

• MDL号: MFCD00203752
• PubChem SID: 162069960
• PubChem CID: 5709038

理论计算性质

• Acid pKa: 13.596716
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.2521734
• LogD (pH = 7.4): 4.252173
• Log P: 4.2521734
• 摩尔折射率: 81.9457 cm^3
• 极化性: 31.386644 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true