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

• ChemBase ID: 230345
• Molecular Formular: C8H8N4S
• Molecular Mass: 192.24092
• Monoisotopic Mass: 192.04696728
• SMILES: n1(c(nnn1)S)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1n1nnnc1S
• InChI: InChI=1S/C8H8N4S/c1-6-4-2-3-5-7(6)12-8(13)9-10-11-12/h2-5H,1H3,(H,9,11,13)
• InChIKey: SGOYHQDJHZXSNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylphenyl)-1H-1,2,3,4-tetrazole-5-thiol
• IUPAC Traditional name: 1-(2-methylphenyl)-1,2,3,4-tetrazole-5-thiol
• Synonyms: 1-o-Tolyl-1H-tetrazole-5-thiol

Database IDs

• CAS Number: 53662-42-3
• MDL Number: MFCD03672724
• PubChem SID: 164286255
• PubChem CID: 950664

CALCULATED PROPERTIES

• Acid pKa: 7.6033607
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2982674
• LogD (pH = 7.4): 2.1004758
• Log P: 2.3015487
• Molar Refractivity: 55.5172 cm^3
• Polarizability: 20.49176 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65 - 67°C
• Hydrophobicity(logP): 2.082

Product Information

• Purity: 95%