{[4-hydroxy-2-methyl-5-(propan-2-yl)phenyl]sulfanyl}formonitrile

• ChemBase编号: 86182
• 分子式: C11H13NOS
• 平均质量: 207.29202
• 单一同位素质量: 207.07178504
• SMILES: N#CSc1cc(c(cc1C)O)C(C)C
• Canonical SMILES: N#CSc1cc(C(C)C)c(cc1C)O
• InChI: InChI=1S/C11H13NOS/c1-7(2)9-5-11(14-6-12)8(3)4-10(9)13/h4-5,7,13H,1-3H3
• InChIKey: JCBPZRGUDJXNCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-hydroxy-2-methyl-5-(propan-2-yl)phenyl]sulfanyl}formonitrile
• IUPAC传统名: [(4-hydroxy-5-isopropyl-2-methylphenyl)sulfanyl]formonitrile
• 别名: 4-hydroxy-5-isopropyl-2-methylphenyl thiocyanate

登记号

• MDL号: MFCD00277657
• PubChem SID: 162073298
• PubChem CID: 94837

理论计算性质

• Acid pKa: 9.085966
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7253988
• LogD (pH = 7.4): 3.716706
• Log P: 3.7255108
• 摩尔折射率: 61.1363 cm^3
• 极化性: 22.884125 Å^3
• 极化表面积: 44.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true