1-benzyl-1λ4,3-thiazole

• ChemBase ID: 801314
• Molecular Formular: C10H10NS
• Molecular Mass: 176.2581
• Monoisotopic Mass: 176.05339533
• SMILES: C1=NC=C[S]1Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)C[S]1C=NC=C1
• InChI: InChI=1S/C10H10NS/c1-2-4-10(5-3-1)8-12-7-6-11-9-12/h1-7,9H,8H2
• InChIKey: DWLAPJOLZDCGSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-1λ^4,3-thiazole
• IUPAC Traditional name: 1-benzyl-1H-1λ^4,3-thiazole
• Synonyms: 2-(BENZYLTHIO)-1,3-OXAZOLE

CALCULATED PROPERTIES

• Acid pKa: 10.18562
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.24992731
• LogD (pH = 7.4): 1.8561207
• Log P: 2.1862
• Molar Refractivity: 52.7946 cm^3
• Polarizability: 21.274366 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%