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

• ChemBase ID: 262204
• Molecular Formular: C4H6N4S
• Molecular Mass: 142.18224
• Monoisotopic Mass: 142.03131721
• SMILES: c1(n(nnn1)CC=C)S
• Canonical SMILES: C=CCn1nnnc1S
• InChI: InChI=1S/C4H6N4S/c1-2-3-8-4(9)5-6-7-8/h2H,1,3H2,(H,5,7,9)
• InChIKey: HKFDMAICHAYKNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00185966
• PubChem SID: 164318114
• PubChem CID: 3036618

CALCULATED PROPERTIES

• Acid pKa: 7.3564577
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8556428
• LogD (pH = 7.4): 0.5557017
• Log P: 0.8614187
• Molar Refractivity: 50.1804 cm^3
• Polarizability: 13.782821 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66 - 68°C
• Hydrophobicity(logP): 1.36

Product Information

• Purity: 95%