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

• ChemBase ID: 276072
• Molecular Formular: C9H8N4O2S
• Molecular Mass: 236.25042
• Monoisotopic Mass: 236.03679652
• SMILES: n1(c(=S)[nH]nn1)c1cc2c(OCCO2)cc1
• Canonical SMILES: S=c1[nH]nnn1c1ccc2c(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)-4,5-dihydro-1H-1,2,3,4-tetrazole-5-thione
• IUPAC Traditional name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4H-1,2,3,4-tetrazole-5-thione
• Synonyms: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dihydro-1H-1,2,3,4-tetrazole-5-thione

Database IDs

• MDL Number: MFCD03114254
• PubChem SID: 164331982
• PubChem CID: 859369

CALCULATED PROPERTIES

• Acid pKa: 9.856446
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7802002
• LogD (pH = 7.4): 2.7788165
• Log P: 2.780218
• Molar Refractivity: 64.5936 cm^3
• Polarizability: 23.188465 Å^3
• Polar Surface Area: 58.45 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): 0.861

Product Information

• Purity: 95%