4,5-dimethyl-2,3-dihydro-1,3-thiazol-2-one

• ChemBase ID: 270866
• Molecular Formular: C5H7NOS
• Molecular Mass: 129.18018
• Monoisotopic Mass: 129.02483485
• SMILES: c1(=O)[nH]c(c(s1)C)C
• Canonical SMILES: O=c1[nH]c(c(s1)C)C
• InChI: InChI=1S/C5H7NOS/c1-3-4(2)8-5(7)6-3/h1-2H3,(H,6,7)
• InChIKey: IPDFOEVQPAUJHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dimethyl-2,3-dihydro-1,3-thiazol-2-one
• IUPAC Traditional name: 4,5-dimethyl-3H-1,3-thiazol-2-one
• Synonyms: 4,5-dimethyl-2,3-dihydro-1,3-thiazol-2-one

Database IDs

• MDL Number: MFCD11632175
• PubChem SID: 164326776
• PubChem CID: 22087334

CALCULATED PROPERTIES

• Acid pKa: 11.045074
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.8468587
• LogD (pH = 7.4): 0.8467727
• Log P: 0.8468598
• Molar Refractivity: 36.4763 cm^3
• Polarizability: 13.290211 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C
• Hydrophobicity(logP): 1.122

Product Information

• Purity: 95%