2-(3,6-dihydro-2H-thiopyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase编号: 293300
• 分子式: C11H19BO2S
• 平均质量: 226.14336
• 单一同位素质量: 226.11988125
• SMILES: CC1(C)C(C)(C)OB(C2=CCSCC2)O1
• Canonical SMILES: CC1(C)OB(OC1(C)C)C1=CCSCC1
• InChI: InChI=1S/C11H19BO2S/c1-10(2)11(3,4)14-12(13-10)9-5-7-15-8-6-9/h5H,6-8H2,1-4H3
• InChIKey: QZVRTORVCKGPPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,6-dihydro-2H-thiopyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC传统名: 2-(3,6-dihydro-2H-thiopyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• 别名: 2-(3,6-Dihydro-2H-thiopyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

登记号

• CAS号: 862129-81-5
• MDL号: MFCD10700154
• PubChem SID: 180678831
• PubChem CID: 46739735

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.595
• LogD (pH = 7.4): 2.595
• Log P: 2.595
• 摩尔折射率: 61.6612 cm^3
• 极化性: 25.72398 Å^3
• 极化表面积: 18.46 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%; 98%