6-hydroxy-2-[4-(methylsulfanyl)phenyl]-4H-chromen-4-one

• ChemBase编号: 225991
• 分子式: C16H12O3S
• 平均质量: 284.32968
• 单一同位素质量: 284.05071524
• SMILES: c1(cc(=O)c2c(o1)ccc(c2)O)c1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)c1cc(=O)c2c(o1)ccc(c2)O
• InChI: InChI=1S/C16H12O3S/c1-20-12-5-2-10(3-6-12)16-9-14(18)13-8-11(17)4-7-15(13)19-16/h2-9,17H,1H3
• InChIKey: IWVUZJFFOKPQLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-hydroxy-2-[4-(methylsulfanyl)phenyl]-4H-chromen-4-one
• IUPAC传统名: 6-hydroxy-2-[4-(methylsulfanyl)phenyl]chromen-4-one

登记号

• PubChem SID: 164281901
• PubChem CID: 24133439

理论计算性质

• Acid pKa: 9.1369915
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2919374
• LogD (pH = 7.4): 3.2842002
• Log P: 3.292037
• 摩尔折射率: 81.711 cm^3
• 极化性: 30.751427 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds