3-bromo-3-[bromo(phenyl)methyl]-3,4-dihydro-2H-1-benzothiopyran-4-one

• ChemBase编号: 81932
• 分子式: C16H12Br2OS
• 平均质量: 412.13888
• 单一同位素质量: 409.89756
• SMILES: S1CC(C(=O)c2ccccc12)(C(c1ccccc1)Br)Br
• Canonical SMILES: BrC(C1(Br)CSc2c(C1=O)cccc2)c1ccccc1
• InChI: InChI=1S/C16H12Br2OS/c17-14(11-6-2-1-3-7-11)16(18)10-20-13-9-5-4-8-12(13)15(16)19/h1-9,14H,10H2
• InChIKey: IHBUJLFYGZHNCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-bromo-3-[bromo(phenyl)methyl]-3,4-dihydro-2H-1-benzothiopyran-4-one
• IUPAC传统名: 3-bromo-3-[bromo(phenyl)methyl]-2H-1-benzothiopyran-4-one
• 别名: 3-bromo-3-[bromo(phenyl)methyl]-3,4-dihydro-2H-1-benzothiin-4-one

登记号

• MDL号: MFCD00276159
• PubChem SID: 162069051
• PubChem CID: 2777935

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 5.3728786
• LogD (pH = 7.4): 5.3728786
• Log P: 5.3728786
• 摩尔折射率: 91.5102 cm^3
• 极化性: 35.052094 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false