5-methyl-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-3-thiol

• ChemBase编号: 113755
• 分子式: C11H12N2S2
• 平均质量: 236.35638
• 单一同位素质量: 236.04419039
• SMILES: c12c(sc3c2CCCC3)nc(nc1S)C
• Canonical SMILES: Cc1nc(S)c2c(n1)sc1c2CCCC1
• InChI: InChI=1S/C11H12N2S2/c1-6-12-10(14)9-7-4-2-3-5-8(7)15-11(9)13-6/h2-5H2,1H3,(H,12,13,14)
• InChIKey: YLQYIQCHQZYLQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraene-3-thiol
• IUPAC传统名: 5-methyl-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraene-3-thiol
• 别名: 2-Methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine-4-thiol

登记号

• MDL号: MFCD00447466; MFCD03960520
• PubChem SID: 162099262
• PubChem CID: 699511

理论计算性质

• Acid pKa: 7.8696465
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.0135746
• LogD (pH = 7.4): 3.8937602
• Log P: 4.015364
• 摩尔折射率: 66.383 cm^3
• 极化性: 25.3503 Å^3
• 极化表面积: 25.78 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: 2.802
• 疏水性(logP): 3.967

产品相关信息

• 纯度: 95%; 95+%