4-methyl-1,3-thiazole-5-carbonitrile

• ChemBase ID: 240677
• Molecular Formular: C5H4N2S
• Molecular Mass: 124.16366
• Monoisotopic Mass: 124.00951914
• SMILES: c1(c(ncs1)C)C#N
• Canonical SMILES: Cc1ncsc1C#N
• InChI: InChI=1S/C5H4N2S/c1-4-5(2-6)8-3-7-4/h3H,1H3
• InChIKey: OFPQIQVQBVIWKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1,3-thiazole-5-carbonitrile
• IUPAC Traditional name: 4-methyl-1,3-thiazole-5-carbonitrile
• Synonyms: 4-methyl-1,3-thiazole-5-carbonitrile

Database IDs

• MDL Number: MFCD13179602
• PubChem SID: 164296587
• PubChem CID: 21331498

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.75194037
• LogD (pH = 7.4): 0.7519443
• Log P: 0.75194436
• Molar Refractivity: 31.3636 cm^3
• Polarizability: 11.7493 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.724

Product Information

• Purity: 95%