1-(4-methylphenyl)-2-sulfanyl-1H,3aH,4H,6H,6aH-5λ6,1,3-[1λ6]thieno[3,4-d]imidazole-5,5-dione

• ChemBase编号: 122079
• 分子式: C12H14N2O2S2
• 平均质量: 282.38176
• 单一同位素质量: 282.0496697
• SMILES: S1(=O)(=O)CC2N(C(=NC2C1)S)c1ccc(cc1)C
• Canonical SMILES: SC1=NC2C(N1c1ccc(cc1)C)CS(=O)(=O)C2
• InChI: InChI=1S/C12H14N2O2S2/c1-8-2-4-9(5-3-8)14-11-7-18(15,16)6-10(11)13-12(14)17/h2-5,10-11H,6-7H2,1H3,(H,13,17)
• InChIKey: ADEVVJJQOLCHQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methylphenyl)-2-sulfanyl-1H,3aH,4H,6H,6aH-5λ^6,1,3-[1λ^6]thieno[3,4-d]imidazole-5,5-dione
• IUPAC传统名: 1-(4-methylphenyl)-2-sulfanyl-3aH,4H,6H,6aH-5λ^6,1,3-[1λ^6]thieno[3,4-d]imidazole-5,5-dione
• 别名: 2-mercapto-1-(p-tolyl)-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole 5,5-dioxide

登记号

• PubChem SID: 162216432
• PubChem CID: 4356258

理论计算性质

• Acid pKa: 6.761015
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.694713
• LogD (pH = 7.4): 1.123071
• Log P: 1.7269254
• 摩尔折射率: 73.3923 cm^3
• 极化性: 28.981152 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true