1-(2,5-dimethylthiophen-3-yl)-2-methylpropan-1-one

• ChemBase编号: 273105
• 分子式: C10H14OS
• 平均质量: 182.28256
• 单一同位素质量: 182.07653607
• SMILES: c1(c(sc(c1)C)C)C(=O)C(C)C
• Canonical SMILES: Cc1sc(c(c1)C(=O)C(C)C)C
• InChI: InChI=1S/C10H14OS/c1-6(2)10(11)9-5-7(3)12-8(9)4/h5-6H,1-4H3
• InChIKey: UREXEZGSGMYWOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,5-dimethylthiophen-3-yl)-2-methylpropan-1-one
• IUPAC传统名: 1-(2,5-dimethylthiophen-3-yl)-2-methylpropan-1-one
• 别名: 1-(2,5-dimethylthiophen-3-yl)-2-methylpropan-1-one

登记号

• MDL号: MFCD11205129
• PubChem SID: 164329015
• PubChem CID: 15761215

理论计算性质

• Acid pKa: 16.916601
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.846579
• LogD (pH = 7.4): 3.846579
• Log P: 3.846579
• 摩尔折射率: 52.8806 cm^3
• 极化性: 19.93018 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.194

产品相关信息

• 纯度: 95%