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

• ChemBase ID: 59130
• Molecular Formular: C5H9N3OS
• Molecular Mass: 159.20946
• Monoisotopic Mass: 159.04663292
• SMILES: s1c(nnc1N)C(OC)C
• Canonical SMILES: CC(c1nnc(s1)N)OC
• InChI: InChI=1S/C5H9N3OS/c1-3(9-2)4-7-8-5(6)10-4/h3H,1-2H3,(H2,6,8)
• InChIKey: VZQPBOQSEQUOBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 79885-43-1
• MDL Number: MFCD17078887
• PubChem SID: 162063893
• PubChem CID: 12799741

CALCULATED PROPERTIES

• Acid pKa: 14.084917
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.12132175
• LogD (pH = 7.4): 0.12132327
• Log P: 0.121323384
• Molar Refractivity: 40.9509 cm^3
• Polarizability: 14.696832 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false