1-(4-methyl-1,3-thiazol-5-yl)ethan-1-one

• ChemBase ID: 144339
• Molecular Formular: C6H7NOS
• Molecular Mass: 141.19088
• Monoisotopic Mass: 141.02483485
• SMILES: Cc1c(scn1)C(=O)C
• Canonical SMILES: CC(=O)c1scnc1C
• InChI: InChI=1S/C6H7NOS/c1-4-6(5(2)8)9-3-7-4/h3H,1-2H3
• InChIKey: MBLHLRLBSIWLMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methyl-1,3-thiazol-5-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-methyl-1,3-thiazol-5-yl)ethanone
• Synonyms: 1-(4-Methyl-1,3-thiazol-5-yl)ethanone; 1-(4-methyl-1,3-thiazol-5-yl)ethanone

Database IDs

• CAS Number: 38205-55-9
• MDL Number: MFCD09029046
• PubChem SID: 162238554
• PubChem CID: 162292

CALCULATED PROPERTIES

• Acid pKa: 14.621658
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.45347732
• LogD (pH = 7.4): 0.45349544
• Log P: 0.4534957
• Molar Refractivity: 36.0448 cm^3
• Polarizability: 13.655384 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.808

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C6H7NOS

DETAILS

Sigma Aldrich - CBR01086

Analysis Note
may contain up to 0.5 eq water
Other Notes
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Legal Information
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