2-(2-methyl-1,3-thiazol-5-yl)acetonitrile

• ChemBase ID: 274053
• Molecular Formular: C6H6N2S
• Molecular Mass: 138.19024
• Monoisotopic Mass: 138.0251692
• SMILES: n1c(sc(c1)CC#N)C
• Canonical SMILES: Cc1ncc(s1)CC#N
• InChI: InChI=1S/C6H6N2S/c1-5-8-4-6(9-5)2-3-7/h4H,2H2,1H3
• InChIKey: UHBCFVSAXWIXQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyl-1,3-thiazol-5-yl)acetonitrile
• IUPAC Traditional name: 2-(2-methyl-1,3-thiazol-5-yl)acetonitrile
• Synonyms: 2-(2-methyl-1,3-thiazol-5-yl)acetonitrile

Database IDs

• MDL Number: MFCD18838719
• PubChem SID: 164329963
• PubChem CID: 54593014

CALCULATED PROPERTIES

• Acid pKa: 11.302233
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.5811188
• LogD (pH = 7.4): 0.58315766
• Log P: 0.5832399
• Molar Refractivity: 35.7781 cm^3
• Polarizability: 13.419763 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.407

Product Information

• Purity: 95%