ethyl 5-{[4-(trifluoromethyl)phenyl]sulfanyl}-1,2,3-thiadiazole-4-carboxylate

• ChemBase编号: 100634
• 分子式: C12H9F3N2O2S2
• 平均质量: 334.3372696
• 单一同位素质量: 334.0057542
• SMILES: n1nc(c(s1)Sc1ccc(cc1)C(F)(F)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nnsc1Sc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C12H9F3N2O2S2/c1-2-19-10(18)9-11(21-17-16-9)20-8-5-3-7(4-6-8)12(13,14)15/h3-6H,2H2,1H3
• InChIKey: UTCROPGCDVLBRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-{[4-(trifluoromethyl)phenyl]sulfanyl}-1,2,3-thiadiazole-4-carboxylate
• IUPAC传统名: ethyl 5-{[4-(trifluoromethyl)phenyl]sulfanyl}-1,2,3-thiadiazole-4-carboxylate
• 别名: Ethyl 5-[4-(trifluoromethyl)phenylthio]-1,2,3-thiadiazole-4-carboxylate 97%

登记号

• MDL号: MFCD01935980
• PubChem SID: 162086574
• PubChem CID: 2774412

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.3407125
• LogD (pH = 7.4): 4.3407125
• Log P: 4.3407125
• 摩尔折射率: 74.5756 cm^3
• 极化性: 27.537006 Å^3
• 极化表面积: 52.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 123-126°C

安全信息

• 保存注意事项: Irritant