5-hydroxy-7-methyl-2,3,4,5-tetrahydro-1λ6-benzothiepine-1,1-dione

• ChemBase编号: 114619
• 分子式: C11H14O3S
• 平均质量: 226.29206
• 单一同位素质量: 226.06636531
• SMILES: S1(=O)(=O)c2c(cc(cc2)C)C(O)CCC1
• Canonical SMILES: Cc1ccc2c(c1)C(O)CCCS2(=O)=O
• InChI: InChI=1S/C11H14O3S/c1-8-4-5-11-9(7-8)10(12)3-2-6-15(11,13)14/h4-5,7,10,12H,2-3,6H2,1H3
• InChIKey: ATXCOEMGBKEFOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-7-methyl-2,3,4,5-tetrahydro-1λ^6-benzothiepine-1,1-dione
• IUPAC传统名: 5-hydroxy-7-methyl-2,3,4,5-tetrahydro-1λ^6-benzothiepine-1,1-dione
• 别名: 7-Methyl-2,3,4,5-tetrahydro-1-benzothiepin-5-ol 1,1-dioxide

登记号

• MDL号: MFCD09283623
• PubChem SID: 162100016
• PubChem CID: 16300218

理论计算性质

• Acid pKa: 14.117414
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1773797
• LogD (pH = 7.4): 1.1773796
• Log P: 1.1773797
• 摩尔折射率: 59.0469 cm^3
• 极化性: 23.493408 Å^3
• 极化表面积: 54.37 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: 1.568

产品相关信息

• 纯度: 95+%