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

• ChemBase ID: 268295
• Molecular Formular: C9H10N4O2S
• Molecular Mass: 238.2663
• Monoisotopic Mass: 238.05244658
• SMILES: n1(c(=S)nn[nH]1)c1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(c(c1)n1[nH]nnc1=S)OC
• InChI: InChI=1S/C9H10N4O2S/c1-14-6-3-4-8(15-2)7(5-6)13-9(16)10-11-12-13/h3-5H,1-2H3,(H,10,12,16)
• InChIKey: FUGQRJFPUAIEBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,5-dimethoxyphenyl)-2,5-dihydro-1H-1,2,3,4-tetrazole-5-thione
• IUPAC Traditional name: 1-(2,5-dimethoxyphenyl)-2H-1,2,3,4-tetrazole-5-thione
• Synonyms: 1-(2,5-dimethoxyphenyl)-2,5-dihydro-1H-1,2,3,4-tetrazole-5-thione

Database IDs

• MDL Number: MFCD03126895
• PubChem SID: 164324205
• PubChem CID: 859416

CALCULATED PROPERTIES

• Acid pKa: 4.605806
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5685456
• LogD (pH = 7.4): 2.611355
• Log P: 1.8149831
• Molar Refractivity: 74.9633 cm^3
• Polarizability: 24.203817 Å^3
• Polar Surface Area: 58.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 153°C
• Hydrophobicity(logP): 1.921

Product Information

• Purity: 95%