6-(3-methylphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,2-dihydropyridine-3-carbonitrile

• ChemBase编号: 274393
• 分子式: C14H9F3N2S
• 平均质量: 294.2948696
• 单一同位素质量: 294.04385396
• SMILES: c1(c(cc([nH]c1=S)c1cc(ccc1)C)C(F)(F)F)C#N
• Canonical SMILES: N#Cc1c(=S)[nH]c(cc1C(F)(F)F)c1cccc(c1)C
• InChI: InChI=1S/C14H9F3N2S/c1-8-3-2-4-9(5-8)12-6-11(14(15,16)17)10(7-18)13(20)19-12/h2-6H,1H3,(H,19,20)
• InChIKey: UZCDJVMVAXKOOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-methylphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,2-dihydropyridine-3-carbonitrile
• IUPAC传统名: 6-(3-methylphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile
• 别名: 6-(3-methylphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,2-dihydropyridine-3-carbonitrile

登记号

• MDL号: MFCD18838800
• PubChem SID: 164330303
• PubChem CID: 54593148

理论计算性质

• Acid pKa: 9.83924
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.1376867
• LogD (pH = 7.4): 3.1363077
• Log P: 3.1377044
• 摩尔折射率: 77.0286 cm^3
• 极化性: 27.42592 Å^3
• 极化表面积: 35.82 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.781

产品相关信息

• 纯度: 95%