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

• ChemBase ID: 265358
• Molecular Formular: C10H9NOS
• Molecular Mass: 191.24956
• Monoisotopic Mass: 191.04048491
• SMILES: [nH]1c(=O)scc1c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1csc(=O)[nH]1
• InChI: InChI=1S/C10H9NOS/c1-7-2-4-8(5-3-7)9-6-13-10(12)11-9/h2-6H,1H3,(H,11,12)
• InChIKey: FKFCXWOMNWZZQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07658192
• PubChem SID: 164321268
• PubChem CID: 5305422

CALCULATED PROPERTIES

• Acid pKa: 10.181063
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1773274
• LogD (pH = 7.4): 2.176699
• Log P: 2.1773353
• Molar Refractivity: 55.6558 cm^3
• Polarizability: 21.025196 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 2.771

Product Information

• Purity: 95%