4-[(3,4-dimethylphenyl)amino]-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase编号: 235788
• 分子式: C12H15NO2S
• 平均质量: 237.318
• 单一同位素质量: 237.08234973
• SMILES: S1(=O)(=O)C=C(Nc2cc(c(cc2)C)C)CC1
• Canonical SMILES: Cc1ccc(cc1C)NC1=CS(=O)(=O)CC1
• InChI: InChI=1S/C12H15NO2S/c1-9-3-4-11(7-10(9)2)13-12-5-6-16(14,15)8-12/h3-4,7-8,13H,5-6H2,1-2H3
• InChIKey: HRQLNDNWCWGOOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,4-dimethylphenyl)amino]-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC传统名: 3-[(3,4-dimethylphenyl)amino]-4,5-dihydro-1λ^6-thiophene-1,1-dione
• 别名: 4-[(3,4-dimethylphenyl)amino]-2,3-dihydro-1$l^{6}-thiophene-1,1-dione

登记号

• MDL号: MFCD22196450
• PubChem SID: 164291698
• PubChem CID: 71755579

理论计算性质

• Acid pKa: 13.597928
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0582638
• LogD (pH = 7.4): 1.0582635
• Log P: 1.0582638
• 摩尔折射率: 68.0041 cm^3
• 极化性: 25.562176 Å^3
• 极化表面积: 46.17 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): 1.933

产品相关信息

• 纯度: 95%