1-(2,6-dimethylphenyl)-1H-1,2,3,4-tetrazole-5-thiol

• ChemBase ID: 244755
• Molecular Formular: C9H10N4S
• Molecular Mass: 206.2675
• Monoisotopic Mass: 206.06261734
• SMILES: n1(c(nnn1)S)c1c(cccc1C)C
• Canonical SMILES: Cc1cccc(c1n1nnnc1S)C
• InChI: InChI=1S/C9H10N4S/c1-6-4-3-5-7(2)8(6)13-9(14)10-11-12-13/h3-5H,1-2H3,(H,10,12,14)
• InChIKey: BPNGKLFVOMPRJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,6-dimethylphenyl)-1H-1,2,3,4-tetrazole-5-thiol
• IUPAC Traditional name: 1-(2,6-dimethylphenyl)-1,2,3,4-tetrazole-5-thiol
• Synonyms: 1-(2,6-dimethylphenyl)-1H-tetrazole-5-thiol

Database IDs

• MDL Number: MFCD03720179
• PubChem SID: 164300665
• PubChem CID: 888987

CALCULATED PROPERTIES

• Acid pKa: 7.7035336
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8123624
• LogD (pH = 7.4): 2.6477284
• Log P: 2.81497
• Molar Refractivity: 60.5584 cm^3
• Polarizability: 22.255404 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C
• Hydrophobicity(logP): 2.281

Product Information

• Purity: 95%