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

• ChemBase ID: 12779
• Molecular Formular: C6H11N3OS
• Molecular Mass: 173.23604
• Monoisotopic Mass: 173.06228299
• SMILES: n1nc(sc1CCOCC)N
• Canonical SMILES: CCOCCc1nnc(s1)N
• InChI: InChI=1S/C6H11N3OS/c1-2-10-4-3-5-8-9-6(7)11-5/h2-4H2,1H3,(H2,7,9)
• InChIKey: BYEYSFBTZPXVQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-amine
• Synonyms: 5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-amine; 5-(2-Ethoxy-ethyl)-[1,3,4]thiadiazol-2-ylamine

Database IDs

• CAS Number: 299936-83-7
• MDL Number: MFCD02032683
• PubChem SID: 160976086
• PubChem CID: 1990794

CALCULATED PROPERTIES

• Acid pKa: 14.910924
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.14636286
• LogD (pH = 7.4): 0.1463796
• Log P: 0.14637983
• Molar Refractivity: 45.905 cm^3
• Polarizability: 16.438765 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