1-(4,4-dimethyl-3,4-dihydro-2H-1-benzothiopyran-6-yl)ethan-1-one

• ChemBase编号: 291245
• 分子式: C13H16OS
• 平均质量: 220.33054
• 单一同位素质量: 220.09218613
• SMILES: CC(=O)c1cc2C(C)(C)CCSc2cc1
• Canonical SMILES: CC(=O)c1ccc2c(c1)C(C)(C)CCS2
• InChI: InChI=1S/C13H16OS/c1-9(14)10-4-5-12-11(8-10)13(2,3)6-7-15-12/h4-5,8H,6-7H2,1-3H3
• InChIKey: DHIVJYNSSSHXRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4,4-dimethyl-3,4-dihydro-2H-1-benzothiopyran-6-yl)ethan-1-one
• IUPAC传统名: 1-(4,4-dimethyl-2,3-dihydro-1-benzothiopyran-6-yl)ethanone
• 别名: 1-(4,4-Dimethylthiochroman-6-yl)ethanone

登记号

• CAS号: 88579-23-1
• MDL号: MFCD09833012
• PubChem SID: 180676776
• PubChem CID: 11708355

理论计算性质

• Acid pKa: 16.104471
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.1268559
• LogD (pH = 7.4): 3.1268559
• Log P: 3.1268559
• 摩尔折射率: 66.2032 cm^3
• 极化性: 25.516796 Å^3
• 极化表面积: 17.07 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+%