3-ethoxythiophene-2-carbonyl azide

• ChemBase ID: 81712
• Molecular Formular: C7H7N3O2S
• Molecular Mass: 197.21438
• Monoisotopic Mass: 197.02589748
• SMILES: [N+](=NC(=O)c1c(ccs1)OCC)=[N-]
• Canonical SMILES: CCOc1ccsc1C(=O)N=[N+]=[N-]
• InChI: InChI=1S/C7H7N3O2S/c1-2-12-5-3-4-13-6(5)7(11)9-10-8/h3-4H,2H2,1H3
• InChIKey: ILINNFLGANPZTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxythiophene-2-carbonyl azide
• IUPAC Traditional name: 3-ethoxythiophene-2-carbonyl azide
• Synonyms: azido(3-ethoxy-2-thienyl)methanone

Database IDs

• MDL Number: MFCD01935222
• PubChem SID: 162068831
• PubChem CID: 2777657

CALCULATED PROPERTIES

• Acid pKa: 4.1280966
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4720244
• LogD (pH = 7.4): 1.4668128
• Log P: 1.5807887
• Molar Refractivity: 47.7952 cm^3
• Polarizability: 17.646643 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true