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

• ChemBase ID: 265355
• Molecular Formular: C10H9NOS
• Molecular Mass: 191.24956
• Monoisotopic Mass: 191.04048491
• SMILES: c1([nH]c(=O)sc1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1csc(=O)[nH]1
• InChI: InChI=1S/C10H9NOS/c1-7-4-2-3-5-8(7)9-6-13-10(12)11-9/h2-6H,1H3,(H,11,12)
• InChIKey: MCYOZPPETRSXMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09746486
• PubChem SID: 164321265
• PubChem CID: 43286785

CALCULATED PROPERTIES

• Polarizability: 21.025875 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 10.173454
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1773272
• LogD (pH = 7.4): 2.1766877
• Log P: 2.1773353
• Molar Refractivity: 55.6558 cm^3

PROPERTIES

Physical Property

• Melting Point: 123 - 125°C
• Hydrophobicity(logP): 2.471

Product Information

• Purity: 95%