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

• ChemBase ID: 280302
• Molecular Formular: C6H5F3N2O2S
• Molecular Mass: 226.1763096
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-sulfanylidene-4-(trifluoromethyl)-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid
• IUPAC Traditional name: 2-sulfanylidene-4-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylic acid
• Synonyms: 2-thioxo-4-(trifluoromethyl)-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid

Database IDs

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

CALCULATED PROPERTIES

• Acid pKa: 3.4398773
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -1.4969747
• LogD (pH = 7.4): -2.840114
• Log P: 0.5524203
• Molar Refractivity: 44.9255 cm^3
• Polarizability: 16.680511 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.495

Product Information

• Purity: 95%