2-(4-tert-butyl-1,3-thiazol-2-yl)acetonitrile

• ChemBase ID: 85879
• Molecular Formular: C9H12N2S
• Molecular Mass: 180.26998
• Monoisotopic Mass: 180.07211939
• SMILES: n1c(scc1C(C)(C)C)CC#N
• Canonical SMILES: N#CCc1scc(n1)C(C)(C)C
• InChI: InChI=1S/C9H12N2S/c1-9(2,3)7-6-12-8(11-7)4-5-10/h6H,4H2,1-3H3
• InChIKey: UQISVQVOVFZPGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-tert-butyl-1,3-thiazol-2-yl)acetonitrile
• IUPAC Traditional name: 2-(4-tert-butyl-1,3-thiazol-2-yl)acetonitrile
• Synonyms: 2-[4-(tert-butyl)-1,3-thiazol-2-yl]acetonitrile

Database IDs

• CAS Number: 79455-62-2
• MDL Number: MFCD03011705
• PubChem SID: 162072995
• PubChem CID: 2796703

CALCULATED PROPERTIES

• Acid pKa: 11.115973
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6361678
• LogD (pH = 7.4): 2.6361036
• Log P: 2.6361873
• Molar Refractivity: 49.3244 cm^3
• Polarizability: 18.916357 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true