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

• ChemBase ID: 251886
• Molecular Formular: C5H10N4S
• Molecular Mass: 158.2247
• Monoisotopic Mass: 158.06261734
• SMILES: n1(c(nnn1)S)CC(C)C
• Canonical SMILES: CC(Cn1nnnc1S)C
• InChI: InChI=1S/C5H10N4S/c1-4(2)3-9-5(10)6-7-8-9/h4H,3H2,1-2H3,(H,6,8,10)
• InChIKey: QRBOTQCENRLUTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444181
• PubChem SID: 164307796
• PubChem CID: 8902202

CALCULATED PROPERTIES

• Acid pKa: 7.558879
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3708383
• LogD (pH = 7.4): 1.1568013
• Log P: 1.374472
• Molar Refractivity: 54.7619 cm^3
• Polarizability: 15.78406 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.625

Product Information

• Purity: 95%