5-[(2-methoxyethyl)sulfanyl]-1,3,4-thiadiazol-2-amine

• ChemBase ID: 37589
• Molecular Formular: C5H9N3OS2
• Molecular Mass: 191.27446
• Monoisotopic Mass: 191.01870392
• SMILES: s1c(nnc1N)SCCOC
• Canonical SMILES: COCCSc1nnc(s1)N
• InChI: InChI=1S/C5H9N3OS2/c1-9-2-3-10-5-8-7-4(6)11-5/h2-3H2,1H3,(H2,6,7)
• InChIKey: WVADGUGNMCXLLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2-methoxyethyl)sulfanyl]-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-[(2-methoxyethyl)sulfanyl]-1,3,4-thiadiazol-2-amine
• Synonyms: 5-[(2-Methoxyethyl)thio]-1,3,4-thiadiazol-2-amine

Database IDs

• CAS Number: 82381-77-9
• MDL Number: MFCD03772672
• PubChem SID: 161000896
• PubChem CID: 3511393

CALCULATED PROPERTIES

• Acid pKa: 14.4846735
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.60942036
• LogD (pH = 7.4): 0.6094221
• Log P: 0.60942215
• Molar Refractivity: 49.0418 cm^3
• Polarizability: 17.773792 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false