2-sulfanyl-1-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1H-imidazol-5-one

• ChemBase编号: 247676
• 分子式: C10H7F3N2OS
• 平均质量: 260.2355896
• 单一同位素质量: 260.02311851
• SMILES: N1(c2c(C(F)(F)F)cccc2)C(=NCC1=O)S
• Canonical SMILES: O=C1CN=C(N1c1ccccc1C(F)(F)F)S
• InChI: InChI=1S/C10H7F3N2OS/c11-10(12,13)6-3-1-2-4-7(6)15-8(16)5-14-9(15)17/h1-4H,5H2,(H,14,17)
• InChIKey: KGXRJPBGYNJIDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-sulfanyl-1-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1H-imidazol-5-one
• IUPAC传统名: 2-sulfanyl-3-[2-(trifluoromethyl)phenyl]-5H-imidazol-4-one
• 别名: 2-mercapto-3-[2-(trifluoromethyl)phenyl]-3,5-dihydro-4H-imidazol-4-one

登记号

• MDL号: MFCD06655456
• PubChem SID: 164303586
• PubChem CID: 2560552

理论计算性质

• Acid pKa: 5.741847
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4632008
• LogD (pH = 7.4): 1.6056949
• Log P: 2.642381
• 摩尔折射率: 58.3428 cm^3
• 极化性: 21.373459 Å^3
• 极化表面积: 32.67 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): 2.314

产品相关信息

• 纯度: 95%