4-methyl-2,3-dihydro-1,3-thiazol-2-one

• ChemBase ID: 242651
• Molecular Formular: C4H5NOS
• Molecular Mass: 115.1536
• Monoisotopic Mass: 115.00918479
• SMILES: c1(=O)[nH]c(cs1)C
• Canonical SMILES: Cc1csc(=O)[nH]1
• InChI: InChI=1S/C4H5NOS/c1-3-2-7-4(6)5-3/h2H,1H3,(H,5,6)
• InChIKey: ZMEVDFFLOPFGCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 32497-10-2
• MDL Number: MFCD00970121
• PubChem SID: 164298561
• PubChem CID: 220936

CALCULATED PROPERTIES

• Acid pKa: 10.8026
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.5680802
• LogD (pH = 7.4): 0.56792986
• Log P: 0.5680821
• Molar Refractivity: 30.7506 cm^3
• Polarizability: 11.455346 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100°C
• Hydrophobicity(logP): 0.673

Product Information

• Purity: 95%