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

• ChemBase编号: 122082
• 分子式: C8H12N2O2S2
• 平均质量: 232.32308
• 单一同位素质量: 232.03401963
• SMILES: S1(=O)(=O)CC2N(C(=NC2C1)S)CC=C
• Canonical SMILES: C=CCN1C2CS(=O)(=O)CC2N=C1S
• InChI: InChI=1S/C8H12N2O2S2/c1-2-3-10-7-5-14(11,12)4-6(7)9-8(10)13/h2,6-7H,1,3-5H2,(H,9,13)
• InChIKey: IFBZULMCGJIHQY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162216435
• PubChem CID: 3785275

理论计算性质

• Acid pKa: 7.052298
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.21239045
• LogD (pH = 7.4): -0.032085788
• Log P: 0.16267113
• 摩尔折射率: 57.0153 cm^3
• 极化性: 22.93823 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true