5-[(2-methoxyethyl)amino]-1,3,4-thiadiazole-2-thiol

• ChemBase ID: 232887
• Molecular Formular: C5H9N3OS2
• Molecular Mass: 191.27446
• Monoisotopic Mass: 191.01870392
• SMILES: s1c(nnc1NCCOC)S
• Canonical SMILES: COCCNc1nnc(s1)S
• InChI: InChI=1S/C5H9N3OS2/c1-9-3-2-6-4-7-8-5(10)11-4/h2-3H2,1H3,(H,6,7)(H,8,10)
• InChIKey: MXOCUHKPVMNCJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2-methoxyethyl)amino]-1,3,4-thiadiazole-2-thiol
• IUPAC Traditional name: 5-[(2-methoxyethyl)amino]-1,3,4-thiadiazole-2-thiol
• Synonyms: 5-[(2-methoxyethyl)amino]-1,3,4-thiadiazole-2-thiol

Database IDs

• MDL Number: MFCD04629629
• PubChem SID: 164288797
• PubChem CID: 2443193

CALCULATED PROPERTIES

• Acid pKa: 7.016348
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6232665
• LogD (pH = 7.4): 0.13958015
• Log P: 0.63580173
• Molar Refractivity: 49.5829 cm^3
• Polarizability: 17.770042 Å^3
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122°C
• Hydrophobicity(logP): 1.169

Product Information

• Purity: 95%