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

• ChemBase编号: 100334
• 分子式: C8H5F3N2S
• 平均质量: 218.1989096
• 单一同位素质量: 218.01255383
• SMILES: [nH]1c(=S)c(c(cc1C(F)(F)F)C)C#N
• Canonical SMILES: N#Cc1c(C)cc([nH]c1=S)C(F)(F)F
• InChI: InChI=1S/C8H5F3N2S/c1-4-2-6(8(9,10)11)13-7(14)5(4)3-12/h2H,1H3,(H,13,14)
• InChIKey: AVJUGRADFNKISA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00470224
• PubChem SID: 162086997
• PubChem CID: 1415468

理论计算性质

• Acid pKa: 9.171959
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 1.7622305
• LogD (pH = 7.4): 1.7558681
• Log P: 1.7623124
• 摩尔折射率: 51.8924 cm^3
• 极化性: 18.004759 Å^3
• 极化表面积: 35.82 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant