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

• ChemBase ID: 58946
• Molecular Formular: C8H6N4O2S
• Molecular Mass: 222.22384
• Monoisotopic Mass: 222.02114645
• SMILES: n1nn(c(n1)S)c1cc2OCOc2cc1
• Canonical SMILES: Sc1nnnn1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C8H6N4O2S/c15-8-9-10-11-12(8)5-1-2-6-7(3-5)14-4-13-6/h1-3H,4H2,(H,9,11,15)
• InChIKey: LGTNKWLOIOZUDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01873237
• PubChem SID: 162063709
• PubChem CID: 3150667

CALCULATED PROPERTIES

• Acid pKa: 7.015301
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3987976
• LogD (pH = 7.4): 0.9144857
• Log P: 1.4113609
• Molar Refractivity: 56.2429 cm^3
• Polarizability: 21.24948 Å^3
• Polar Surface Area: 62.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false