2-(dimethyl-1,3-thiazol-2-yl)acetonitrile

• ChemBase ID: 279046
• Molecular Formular: C7H8N2S
• Molecular Mass: 152.21682
• Monoisotopic Mass: 152.04081927
• SMILES: n1c(sc(c1C)C)CC#N
• Canonical SMILES: N#CCc1sc(c(n1)C)C
• InChI: InChI=1S/C7H8N2S/c1-5-6(2)10-7(9-5)3-4-8/h3H2,1-2H3
• InChIKey: ZZUFHCBRALCGFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethyl-1,3-thiazol-2-yl)acetonitrile
• IUPAC Traditional name: 2-(dimethyl-1,3-thiazol-2-yl)acetonitrile
• Synonyms: 2-(4,5-dimethyl-1,3-thiazol-2-yl)acetonitrile

Database IDs

• MDL Number: MFCD14618816
• PubChem SID: 164334956
• PubChem CID: 46398261

CALCULATED PROPERTIES

• Acid pKa: 11.320981
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.482387
• LogD (pH = 7.4): 1.482458
• Log P: 1.4825116
• Molar Refractivity: 40.6783 cm^3
• Polarizability: 15.170954 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.856

Product Information

• Purity: 95%