2-methyl-1,3-thiazole

• ChemBase ID: 67405
• Molecular Formular: C4H5NS
• Molecular Mass: 99.1542
• Monoisotopic Mass: 99.01427017
• SMILES: s1c(ncc1)C
• Canonical SMILES: Cc1nccs1
• InChI: InChI=1S/C4H5NS/c1-4-5-2-3-6-4/h2-3H,1H3
• InChIKey: VZWOXDYRBDIHMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1,3-thiazole
• IUPAC Traditional name: 2-methyl-thiazole
• Synonyms: 2-Methylthiazole; 2-methyl-1,3-thiazole

Database IDs

• CAS Number: 3581-87-1
• MDL Number: MFCD00053144
• PubChem SID: 162033140
• PubChem CID: 77129

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.75035053
• LogD (pH = 7.4): 0.7550431
• Log P: 0.75510335
• Molar Refractivity: 25.7071 cm^3
• Polarizability: 9.875084 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -24 - -22°C
• Hydrophobicity(logP): 0.985

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%