1-tert-butyl-1H-1,2,3,4-tetrazole-5-thiol

• ChemBase ID: 250614
• Molecular Formular: C5H10N4S
• Molecular Mass: 158.2247
• Monoisotopic Mass: 158.06261734
• SMILES: n1(c(nnn1)S)C(C)(C)C
• Canonical SMILES: Sc1nnnn1C(C)(C)C
• InChI: InChI=1S/C5H10N4S/c1-5(2,3)9-4(10)6-7-8-9/h1-3H3,(H,6,8,10)
• InChIKey: TYVQFMFAGGWJLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-1H-1,2,3,4-tetrazole-5-thiol
• IUPAC Traditional name: 1-tert-butyl-1,2,3,4-tetrazole-5-thiol
• Synonyms: 1-tert-butyl-1H-tetrazole-5-thiol

Database IDs

• CAS Number: 7624-35-3
• MDL Number: MFCD05625732
• PubChem SID: 164306524
• PubChem CID: 2729625

CALCULATED PROPERTIES

• Acid pKa: 7.5521994
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1804386
• LogD (pH = 7.4): 0.9638803
• Log P: 1.1841285
• Molar Refractivity: 54.8233 cm^3
• Polarizability: 15.783999 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.41

Product Information

• Purity: 95%