11-(3-methylphenyl)-10-sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

• ChemBase编号: 230222
• 分子式: C16H14N2OS2
• 平均质量: 314.42516
• 单一同位素质量: 314.05475508
• SMILES: n1(c(nc2c(c1=O)c1c(s2)CCC1)S)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)n1c(S)nc2c(c1=O)c1CCCc1s2
• InChI: InChI=1S/C16H14N2OS2/c1-9-4-2-5-10(8-9)18-15(19)13-11-6-3-7-12(11)21-14(13)17-16(18)20/h2,4-5,8H,3,6-7H2,1H3,(H,17,20)
• InChIKey: DHFNWEMAAIUPAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-(3-methylphenyl)-10-sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(8),2(6),9-trien-12-one
• IUPAC传统名: 11-(3-methylphenyl)-10-sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(8),2(6),9-trien-12-one
• 别名: 6-Mercapto-5-m-tolyl-1,2,3,5-tetrahydro-8-thia-5,7-diaza-cyclopenta[a]inden-4-one

登记号

• MDL号: MFCD03286034
• PubChem SID: 164286132
• PubChem CID: 3862566

理论计算性质

• Acid pKa: 5.984611
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.1301465
• LogD (pH = 7.4): 4.26888
• Log P: 5.2419705
• 摩尔折射率: 89.4587 cm^3
• 极化性: 32.925083 Å^3
• 极化表面积: 32.67 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: false

分子性质

理化性质

• 疏水性(logP): 4.054

产品相关信息

• 纯度: 95%