3-(thiophen-2-yl)prop-2-enoyl azide

• ChemBase ID: 83097
• Molecular Formular: C7H5N3OS
• Molecular Mass: 179.1991
• Monoisotopic Mass: 179.0153328
• SMILES: [N+](=NC(=O)/C=C/c1cccs1)=[N-]
• Canonical SMILES: [N-]=[N+]=NC(=O)/C=C/c1cccs1
• InChI: InChI=1S/C7H5N3OS/c8-10-9-7(11)4-3-6-2-1-5-12-6/h1-5H
• InChIKey: RKEBIPZECWLWHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(thiophen-2-yl)prop-2-enoyl azide
• IUPAC Traditional name: 3-(thiophen-2-yl)prop-2-enoyl azide
• Synonyms: 1-azido-3-(2-thienyl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD01570691
• PubChem SID: 162070216
• PubChem CID: 5855060

CALCULATED PROPERTIES

• Acid pKa: 4.1438212
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7783306
• LogD (pH = 7.4): 1.7729362
• Log P: 1.8869096
• Molar Refractivity: 46.3291 cm^3
• Polarizability: 16.734333 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true