2-(propan-2-yl)-1,3-thiazole-4-carbonitrile

• ChemBase ID: 292351
• Molecular Formular: C7H8N2S
• Molecular Mass: 152.21682
• Monoisotopic Mass: 152.04081927
• SMILES: CC(C)c1nc(cs1)C#N
• Canonical SMILES: N#Cc1csc(n1)C(C)C
• InChI: InChI=1S/C7H8N2S/c1-5(2)7-9-6(3-8)4-10-7/h4-5H,1-2H3
• InChIKey: RAJHEWSVOUIBNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-yl)-1,3-thiazole-4-carbonitrile
• IUPAC Traditional name: 2-isopropyl-1,3-thiazole-4-carbonitrile
• Synonyms: 2-Isopropylthiazole-4-carbonitrile

Database IDs

• CAS Number: 848555-18-0
• PubChem SID: 180677882
• PubChem CID: 45121771

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.240572
• LogD (pH = 7.4): 2.240572
• Log P: 2.240572
• Molar Refractivity: 40.2581 cm^3
• Polarizability: 15.404278 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%