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

• ChemBase ID: 252583
• Molecular Formular: C6H6N4OS
• Molecular Mass: 182.20304
• Monoisotopic Mass: 182.02623183
• SMILES: n1(c(nnn1)S)Cc1occc1
• Canonical SMILES: Sc1nnnn1Cc1ccco1
• InChI: InChI=1S/C6H6N4OS/c12-6-7-8-9-10(6)4-5-2-1-3-11-5/h1-3H,4H2,(H,7,9,12)
• InChIKey: RJMABYCXKWDEGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-ylmethyl)-1H-1,2,3,4-tetrazole-5-thiol
• IUPAC Traditional name: 1-(furan-2-ylmethyl)-1,2,3,4-tetrazole-5-thiol
• Synonyms: 1-(2-furylmethyl)-1H-tetrazole-5-thiol

Database IDs

• MDL Number: MFCD08444413
• PubChem SID: 164308493
• PubChem CID: 16227307

CALCULATED PROPERTIES

• Acid pKa: 6.845544
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8964526
• LogD (pH = 7.4): 0.30831954
• Log P: 0.9148887
• Molar Refractivity: 58.0212 cm^3
• Polarizability: 16.777382 Å^3
• Polar Surface Area: 56.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78 - 80°C
• Hydrophobicity(logP): 0.504

Product Information

• Purity: 95%