2-methyl-1,3-thiazole-4-carbonitrile

• ChemBase ID: 86535
• Molecular Formular: C5H4N2S
• Molecular Mass: 124.16366
• Monoisotopic Mass: 124.00951914
• SMILES: n1c(scc1C#N)C
• Canonical SMILES: Cc1nc(cs1)C#N
• InChI: InChI=1S/C5H4N2S/c1-4-7-5(2-6)3-8-4/h3H,1H3
• InChIKey: YYRJTQRYMNMUCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1,3-thiazole-4-carbonitrile
• IUPAC Traditional name: 2-methyl-1,3-thiazole-4-carbonitrile
• Synonyms: 2-Methylthiazole-4-carbonitrile; 4-Cyano-2-methyl-1,3-thiazole; 2-Methyl-1,3-thiazole-4-carbonitrile

Database IDs

• CAS Number: 21917-76-0
• MDL Number: MFCD00068103
• PubChem SID: 162073651
• PubChem CID: 2799281

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9970498
• LogD (pH = 7.4): 0.99704987
• Log P: 0.99704987
• Molar Refractivity: 31.0567 cm^3
• Polarizability: 11.744725 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58-61°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold

Product Information

• Purity: 95+%; 98%