6-methoxy-4,4-dimethyl-1H,4H,5H-[1,2]dithiolo[3,4-c]quinoline-1-thione

• ChemBase编号: 60647
• 分子式: C13H13NOS3
• 平均质量: 295.44342
• 单一同位素质量: 295.01592704
• SMILES: c12c(ssc2=S)C(Nc2c1cccc2OC)(C)C
• Canonical SMILES: COc1cccc2c1NC(C)(C)c1c2c(=S)ss1
• InChI: InChI=1S/C13H13NOS3/c1-13(2)11-9(12(16)18-17-11)7-5-4-6-8(15-3)10(7)14-13/h4-6,14H,1-3H3
• InChIKey: TUUWVDUMWZBPRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-4,4-dimethyl-1H,4H,5H-[1,2]dithiolo[3,4-c]quinoline-1-thione
• IUPAC传统名: 6-methoxy-4,4-dimethyl-5H-[1,2]dithiolo[3,4-c]quinoline-1-thione
• 别名: 6-Methoxy-4,4-dimethyl-4,5-dihydro-1H-[1,2]-dithiolo[3,4-c]quinoline-1-thione

登记号

• MDL号: MFCD00193041
• PubChem SID: 162026388
• PubChem CID: 4989552

理论计算性质

• Acid pKa: 15.486708
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4972782
• LogD (pH = 7.4): 3.5004165
• Log P: 3.5004568
• 摩尔折射率: 87.2722 cm^3
• 极化性: 33.053696 Å^3
• 极化表面积: 21.26 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false