2-sulfanylidene-4-(trifluoromethyl)-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid

• ChemBase编号: 280302
• 分子式: C6H5F3N2O2S
• 平均质量: 226.1763096
• 单一同位素质量: 226.00238307
• SMILES: C1(=CNC(=S)NC1C(F)(F)F)C(=O)O
• Canonical SMILES: OC(=O)C1=CNC(=S)NC1C(F)(F)F
• InChI: InChI=1S/C6H5F3N2O2S/c7-6(8,9)3-2(4(12)13)1-10-5(14)11-3/h1,3H,(H,12,13)(H2,10,11,14)
• InChIKey: WETWHSCBGJCNJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-sulfanylidene-4-(trifluoromethyl)-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid
• IUPAC传统名: 2-sulfanylidene-4-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylic acid
• 别名: 2-thioxo-4-(trifluoromethyl)-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid

登记号

• MDL号: MFCD09802207
• PubChem SID: 180665833
• PubChem CID: 43810837

理论计算性质

• Acid pKa: 3.4398773
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): -1.4969747
• LogD (pH = 7.4): -2.840114
• Log P: 0.5524203
• 摩尔折射率: 44.9255 cm^3
• 极化性: 16.680511 Å^3
• 极化表面积: 61.36 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): 0.495

产品相关信息

• 纯度: 95%