5-methyl-2-(trifluoromethyl)-1,3-thiazol-4-ol

• ChemBase ID: 54270
• Molecular Formular: C5H4F3NOS
• Molecular Mass: 183.1515696
• Monoisotopic Mass: 182.99656941
• SMILES: c1(O)nc(sc1C)C(F)(F)F
• Canonical SMILES: Oc1nc(sc1C)C(F)(F)F
• InChI: InChI=1S/C5H4F3NOS/c1-2-3(10)9-4(11-2)5(6,7)8/h10H,1H3
• InChIKey: OFPWMIOVEOJEBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-(trifluoromethyl)-1,3-thiazol-4-ol
• IUPAC Traditional name: 5-methyl-2-(trifluoromethyl)-1,3-thiazol-4-ol
• Synonyms: 5-Methyl-2-trifluoromethyl-thiazol-4-ol

Database IDs

• MDL Number: MFCD12131120
• PubChem SID: 162059033
• PubChem CID: 11344389

CALCULATED PROPERTIES

• Acid pKa: 9.928996
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.824169
• LogD (pH = 7.4): 2.8229203
• Log P: 2.824185
• Molar Refractivity: 34.068 cm^3
• Polarizability: 12.133068 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%