4-(4-fluorophenyl)-2,3-dihydro-1,3-thiazol-2-one

• ChemBase ID: 265301
• Molecular Formular: C9H6FNOS
• Molecular Mass: 195.2134432
• Monoisotopic Mass: 195.01541304
• SMILES: [nH]1c(=O)scc1c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1csc(=O)[nH]1
• InChI: InChI=1S/C9H6FNOS/c10-7-3-1-6(2-4-7)8-5-13-9(12)11-8/h1-5H,(H,11,12)
• InChIKey: VDFFNDUNESKYCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-fluorophenyl)-2,3-dihydro-1,3-thiazol-2-one
• IUPAC Traditional name: 4-(4-fluorophenyl)-3H-1,3-thiazol-2-one
• Synonyms: 4-(4-fluorophenyl)-2,3-dihydro-1,3-thiazol-2-one

Database IDs

• MDL Number: MFCD07776892
• PubChem SID: 164321211
• PubChem CID: 43286749

CALCULATED PROPERTIES

• Acid pKa: 10.1806965
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8066078
• LogD (pH = 7.4): 1.8059789
• Log P: 1.8066158
• Molar Refractivity: 50.831 cm^3
• Polarizability: 18.945766 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 2.415

Product Information

• Purity: 95%