3-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanyl}-5-methyl-1,2-thiazole-4-carbonitrile

• ChemBase编号: 40787
• 分子式: C11H5ClF3N3S2
• 平均质量: 335.7557096
• 单一同位素质量: 334.95655152
• SMILES: c1(c(c(sn1)C)C#N)Sc1ncc(cc1Cl)C(F)(F)F
• Canonical SMILES: N#Cc1c(nsc1C)Sc1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C11H5ClF3N3S2/c1-5-7(3-16)9(18-20-5)19-10-8(12)2-6(4-17-10)11(13,14)15/h2,4H,1H3
• InChIKey: UISMZCIHOJVXST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanyl}-5-methyl-1,2-thiazole-4-carbonitrile
• IUPAC传统名: 3-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanyl}-5-methyl-1,2-thiazole-4-carbonitrile
• 别名: 3-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl}-5-methyl-4-isothiazolecarbonitrile; 3-{[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]thio}-4-cyano-5-methylisothiazole 97%; 3-{[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-sulfanyl}-5-methyl-4-isothiazolecarbonitrile

登记号

• MDL号: MFCD00244313
• PubChem SID: 162045550
• PubChem CID: 2773908

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.086699
• LogD (pH = 7.4): 5.0867014
• Log P: 5.0867014
• 摩尔折射率: 74.7096 cm^3
• 极化性: 26.770287 Å^3
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 122 - 125 °C; 122-125°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: >95%