1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,3,4-tetrazole-5-thiol

• ChemBase ID: 58954
• Molecular Formular: C9H8N4O2S
• Molecular Mass: 236.25042
• Monoisotopic Mass: 236.03679652
• SMILES: n1nn(c(n1)S)c1ccc2OCCOc2c1
• Canonical SMILES: Sc1nnnn1c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C9H8N4O2S/c16-9-10-11-12-13(9)6-1-2-7-8(5-6)15-4-3-14-7/h1-2,5H,3-4H2,(H,10,12,16)
• InChIKey: DILPOVAXGZUMTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,3,4-tetrazole-5-thiol
• IUPAC Traditional name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,3,4-tetrazole-5-thiol
• Synonyms: 1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-1H-tetrazole-5-thiol

Database IDs

• MDL Number: MFCD03114254
• PubChem SID: 162063717
• PubChem CID: 859369

CALCULATED PROPERTIES

• Acid pKa: 7.132727
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2916378
• LogD (pH = 7.4): 0.87546843
• Log P: 1.3012599
• Molar Refractivity: 61.4334 cm^3
• Polarizability: 23.080912 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