10-(propylsulfanyl)-3-oxatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaene-2,4-dione

• ChemBase编号: 83942
• 分子式: C15H12O3S
• 平均质量: 272.31898
• 单一同位素质量: 272.05071524
• SMILES: O1C(=O)c2ccc(c3cccc(c23)C1=O)SCCC
• Canonical SMILES: CCCSc1ccc2c3c1cccc3C(=O)OC2=O
• InChI: InChI=1S/C15H12O3S/c1-2-8-19-12-7-6-11-13-9(12)4-3-5-10(13)14(16)18-15(11)17/h3-7H,2,8H2,1H3
• InChIKey: MPIOOAJULZOOBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-(propylsulfanyl)-3-oxatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaene-2,4-dione
• IUPAC传统名: 10-(propylsulfanyl)-3-oxatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaene-2,4-dione
• 别名: 6-(propylthio)-1H,3H-naphtho[1,8-cd]pyran-1,3-dione

登记号

• MDL号: MFCD00238917
• PubChem SID: 162071058
• PubChem CID: 305178

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.81583
• LogD (pH = 7.4): 3.81583
• Log P: 3.81583
• 摩尔折射率: 75.8959 cm^3
• 极化性: 30.149885 Å^3
• 极化表面积: 43.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true