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

• ChemBase编号: 122085
• 分子式: C11H12N2O2S2
• 平均质量: 268.35518
• 单一同位素质量: 268.03401963
• SMILES: S1(=O)(=O)CC2N(C(=NC2C1)S)c1ccccc1
• Canonical SMILES: SC1=NC2C(N1c1ccccc1)CS(=O)(=O)C2
• InChI: InChI=1S/C11H12N2O2S2/c14-17(15)6-9-10(7-17)13(11(16)12-9)8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,12,16)
• InChIKey: CAISABGCGKHULF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-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-phenyl-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-phenyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole 5,5-dioxide

登记号

• PubChem SID: 162216438
• PubChem CID: 3575336

理论计算性质

• Acid pKa: 6.714474
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1837832
• LogD (pH = 7.4): 0.5806857
• Log P: 1.213504
• 摩尔折射率: 68.3511 cm^3
• 极化性: 27.222004 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