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

• ChemBase ID: 250615
• Molecular Formular: C6H10N4OS
• Molecular Mass: 186.2348
• Monoisotopic Mass: 186.05753196
• SMILES: n1(c(nnn1)S)CC1OCCC1
• Canonical SMILES: Sc1nnnn1CC1CCCO1
• InChI: InChI=1S/C6H10N4OS/c12-6-7-8-9-10(6)4-5-2-1-3-11-5/h5H,1-4H2,(H,7,9,12)
• InChIKey: SYOBWORJANEUTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07354364
• PubChem SID: 164306525
• PubChem CID: 16226784

CALCULATED PROPERTIES

• Acid pKa: 7.414922
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5437049
• LogD (pH = 7.4): 0.2705731
• Log P: 0.5487579
• Molar Refractivity: 59.2724 cm^3
• Polarizability: 17.642084 Å^3
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 28 - 30°C
• Hydrophobicity(logP): 0.886

Product Information

• Purity: 95%