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

• ChemBase ID: 230097
• Molecular Formular: C9H10N4OS
• Molecular Mass: 222.2669
• Monoisotopic Mass: 222.05753196
• SMILES: n1(c(nnn1)S)c1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1n1nnnc1S)C
• InChI: InChI=1S/C9H10N4OS/c1-6-3-4-8(14-2)7(5-6)13-9(15)10-11-12-13/h3-5H,1-2H3,(H,10,12,15)
• InChIKey: RIPLVSZIYHAJGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxy-5-methylphenyl)-1H-1,2,3,4-tetrazole-5-thiol
• IUPAC Traditional name: 1-(2-methoxy-5-methylphenyl)-1,2,3,4-tetrazole-5-thiol
• Synonyms: 1-(2-Methoxy-5-methyl-phenyl)-1H-tetrazole-5-thiol

Database IDs

• MDL Number: MFCD03152464
• PubChem SID: 164286007
• PubChem CID: 2345101

CALCULATED PROPERTIES

• Acid pKa: 7.4801154
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.139525
• LogD (pH = 7.4): 1.8943877
• Log P: 2.1438775
• Molar Refractivity: 61.9804 cm^3
• Polarizability: 23.023203 Å^3
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 2.168

Product Information

• Purity: 95%