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

• ChemBase ID: 294698
• Molecular Formular: C5H4N2S
• Molecular Mass: 124.16366
• Monoisotopic Mass: 124.00951914
• SMILES: Cc1nscc1C#N
• Canonical SMILES: Cc1nscc1C#N
• InChI: InChI=1S/C5H4N2S/c1-4-5(2-6)3-8-7-4/h3H,1H3
• InChIKey: CLQASPKCRDAKSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1,2-thiazole-4-carbonitrile
• IUPAC Traditional name: 3-methyl-1,2-thiazole-4-carbonitrile
• Synonyms: 3-Methylisothiazole-4-carbonitrile

Database IDs

• CAS Number: 58850-81-0
• MDL Number: MFCD11035952
• PubChem SID: 180680229
• PubChem CID: 14707892

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9302466
• LogD (pH = 7.4): 0.9303246
• Log P: 0.9303256
• Molar Refractivity: 32.3121 cm^3
• Polarizability: 11.75006 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%