4,4,5,5-tetramethyl-2-{3-[(methylsulfanyl)methyl]phenyl}-1,3,2-dioxaborolane

• ChemBase编号: 283009
• 分子式: C14H21BO2S
• 平均质量: 264.19134
• 单一同位素质量: 264.13553131
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cc(CSC)ccc1
• Canonical SMILES: CSCc1cccc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H21BO2S/c1-13(2)14(3,4)17-15(16-13)12-8-6-7-11(9-12)10-18-5/h6-9H,10H2,1-5H3
• InChIKey: INHVOEQSPJORCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,5,5-tetramethyl-2-{3-[(methylsulfanyl)methyl]phenyl}-1,3,2-dioxaborolane
• IUPAC传统名: 4,4,5,5-tetramethyl-2-{3-[(methylsulfanyl)methyl]phenyl}-1,3,2-dioxaborolane
• 别名: 4,4,5,5-tetramethyl-2-{3-[(methylsulfanyl)methyl]phenyl}-1,3,2-dioxaborolane

登记号

• MDL号: MFCD20441718
• PubChem SID: 180668540
• PubChem CID: 54595580

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.6234
• LogD (pH = 7.4): 4.6234
• Log P: 4.6234
• 摩尔折射率: 73.2086 cm^3
• 极化性: 30.754951 Å^3
• 极化表面积: 18.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 4.418

产品相关信息

• 纯度: 95%