1-(2-ethoxyphenyl)-1H-1,2,3,4-tetrazole-5-thiol

• ChemBase ID: 230191
• Molecular Formular: C9H10N4OS
• Molecular Mass: 222.2669
• Monoisotopic Mass: 222.05753196
• SMILES: n1(c(nnn1)S)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1n1nnnc1S
• InChI: InChI=1S/C9H10N4OS/c1-2-14-8-6-4-3-5-7(8)13-9(15)10-11-12-13/h3-6H,2H2,1H3,(H,10,12,15)
• InChIKey: DNWZTFHOHNSPKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-ethoxyphenyl)-1H-1,2,3,4-tetrazole-5-thiol
• IUPAC Traditional name: 1-(2-ethoxyphenyl)-1,2,3,4-tetrazole-5-thiol
• Synonyms: 1-(2-Ethoxy-phenyl)-1H-tetrazole-5-thiol

Database IDs

• MDL Number: MFCD03970399
• PubChem SID: 164286101
• PubChem CID: 2404849

CALCULATED PROPERTIES

• Acid pKa: 7.4616833
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.982724
• LogD (pH = 7.4): 1.7298776
• Log P: 1.987264
• Molar Refractivity: 61.6878 cm^3
• Polarizability: 23.099522 Å^3
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53 - 55°C
• Hydrophobicity(logP): 2.198

Product Information

• Purity: 95%