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

• ChemBase ID: 276070
• Molecular Formular: C8H6N4O2S
• Molecular Mass: 222.22384
• Monoisotopic Mass: 222.02114645
• SMILES: n1(c(=S)[nH]nn1)c1cc2c(OCO2)cc1
• Canonical SMILES: S=c1[nH]nnn1c1ccc2c(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)-4,5-dihydro-1H-1,2,3,4-tetrazole-5-thione
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-yl)-4H-1,2,3,4-tetrazole-5-thione
• Synonyms: 1-(2H-1,3-benzodioxol-5-yl)-4,5-dihydro-1H-1,2,3,4-tetrazole-5-thione

Database IDs

• MDL Number: MFCD01873237
• PubChem SID: 164331980
• PubChem CID: 3150667

CALCULATED PROPERTIES

• Polar Surface Area: 58.45 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 9.853212
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.890301
• LogD (pH = 7.4): 2.8889067
• Log P: 2.8903186
• Molar Refractivity: 59.4031 cm^3
• Polarizability: 21.355938 Å^3

PROPERTIES

Physical Property

• Melting Point: 157 - 159°C
• Hydrophobicity(logP): 0.902

Product Information

• Purity: 95%