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

• ChemBase ID: 271121
• Molecular Formular: C6H10N4OS
• Molecular Mass: 186.2348
• Monoisotopic Mass: 186.05753196
• SMILES: n1(c(nnn1)S)C1CCOCC1
• Canonical SMILES: Sc1nnnn1C1CCOCC1
• InChI: InChI=1S/C6H10N4OS/c12-6-7-8-9-10(6)5-1-3-11-4-2-5/h5H,1-4H2,(H,7,9,12)
• InChIKey: DENYSAQYOXCJJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12088935
• PubChem SID: 164327031
• PubChem CID: 43610495

CALCULATED PROPERTIES

• Acid pKa: 7.41383
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.086289346
• LogD (pH = 7.4): -0.18732883
• Log P: 0.09135499
• Molar Refractivity: 59.4932 cm^3
• Polarizability: 17.642082 Å^3
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 0.218

Product Information

• Purity: 95%