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

• ChemBase ID: 250712
• Molecular Formular: C4H8N4S
• Molecular Mass: 144.19812
• Monoisotopic Mass: 144.04696728
• SMILES: n1(c(nnn1)S)C(C)C
• Canonical SMILES: CC(n1nnnc1S)C
• InChI: InChI=1S/C4H8N4S/c1-3(2)8-4(9)5-6-7-8/h3H,1-2H3,(H,5,7,9)
• InChIKey: SANFJGZEVHYFAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propan-2-yl)-1H-1,2,3,4-tetrazole-5-thiol
• IUPAC Traditional name: 1-isopropyl-1,2,3,4-tetrazole-5-thiol
• Synonyms: 1-isopropyl-1H-tetrazole-5-thiol

Database IDs

• MDL Number: MFCD01682534
• PubChem SID: 164306622
• PubChem CID: 7131396

CALCULATED PROPERTIES

• Acid pKa: 7.424817
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.898612
• LogD (pH = 7.4): 0.6298592
• Log P: 0.9035519
• Molar Refractivity: 50.1851 cm^3
• Polarizability: 13.95654 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 1.424

Product Information

• Purity: 95%