4-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)butanoic acid

• ChemBase编号: 28631
• 分子式: C11H20N2O2S
• 平均质量: 244.3537
• 单一同位素质量: 244.12454889
• SMILES: C1(=S)N(C(CC(N1)(C)C)C)CCCC(=O)O
• Canonical SMILES: CC1CC(C)(C)NC(=S)N1CCCC(=O)O
• InChI: InChI=1S/C11H20N2O2S/c1-8-7-11(2,3)12-10(16)13(8)6-4-5-9(14)15/h8H,4-7H2,1-3H3,(H,12,16)(H,14,15)
• InChIKey: AGIPFUHLMKYYIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)butanoic acid
• IUPAC传统名: 4-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)butanoic acid
• 别名: 4-(4,4,6-Trimethyl-2-thioxotetrahydropyrimidin-1(2H)-yl)butanoic acid

登记号

• MDL号: MFCD09972070
• PubChem SID: 160991938
• PubChem CID: 46736092

理论计算性质

• Acid pKa: 5.0065913
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.58894545
• LogD (pH = 7.4): -1.1616406
• Log P: 1.2028826
• 摩尔折射率: 67.7348 cm^3
• 极化性: 26.48509 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4
• 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