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

• ChemBase编号: 122095
• 分子式: C11H11BrN2O2S2
• 平均质量: 347.25124
• 单一同位素质量: 345.9445316
• SMILES: S1(=O)(=O)CC2N(C(=NC2C1)S)c1cc(Br)ccc1
• Canonical SMILES: Brc1cccc(c1)N1C(=NC2C1CS(=O)(=O)C2)S
• InChI: InChI=1S/C11H11BrN2O2S2/c12-7-2-1-3-8(4-7)14-10-6-18(15,16)5-9(10)13-11(14)17/h1-4,9-10H,5-6H2,(H,13,17)
• InChIKey: BKUSPAWVPHUXGK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162216448
• PubChem CID: 3706031

理论计算性质

• Acid pKa: 6.4685187
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9406565
• LogD (pH = 7.4): 1.2144428
• Log P: 1.9822565
• 摩尔折射率: 75.9739 cm^3
• 极化性: 30.10152 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