2-[4-(methylsulfanyl)-1,2,3,6-tetrahydro-1,3,5-triazin-1-yl]ethan-1-ol hydrobromide

• ChemBase编号: 81446
• 分子式: C6H14BrN3OS
• 平均质量: 256.16386
• 单一同位素质量: 255.00409508
• SMILES: N1=C(NCN(C1)CCO)SC.Br
• Canonical SMILES: OCCN1CNC(=NC1)SC.Br
• InChI: InChI=1S/C6H13N3OS.BrH/c1-11-6-7-4-9(2-3-10)5-8-6;/h10H,2-5H2,1H3,(H,7,8);1H
• InChIKey: KMOGJVMMVJOFGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(methylsulfanyl)-1,2,3,6-tetrahydro-1,3,5-triazin-1-yl]ethan-1-ol hydrobromide
• IUPAC传统名: 2-[4-(methylsulfanyl)-3,6-dihydro-2H-1,3,5-triazin-1-yl]ethanol hydrobromide
• 别名: 2-[4-(methylthio)-1,2,3,6-tetrahydro-1,3,5-triazin-1-yl]ethan-1-ol hydrobromide

登记号

• MDL号: MFCD00278439
• PubChem SID: 162068565
• PubChem CID: 2777341

理论计算性质

• Acid pKa: 15.587601
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6675503
• LogD (pH = 7.4): 0.24846488
• Log P: 0.29196543
• 摩尔折射率: 46.1971 cm^3
• 极化性: 18.168201 Å^3
• 极化表面积: 47.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true