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

• ChemBase ID: 59104
• Molecular Formular: C6H11N3OS
• Molecular Mass: 173.23604
• Monoisotopic Mass: 173.06228299
• SMILES: s1c(nnc1COCCC)N
• Canonical SMILES: CCCOCc1nnc(s1)N
• InChI: InChI=1S/C6H11N3OS/c1-2-3-10-4-5-8-9-6(7)11-5/h2-4H2,1H3,(H2,7,9)
• InChIKey: CQQHGFLOLXILBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18064555
• PubChem SID: 162063867
• PubChem CID: 51342161

CALCULATED PROPERTIES

• Acid pKa: 14.094466
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.43188772
• LogD (pH = 7.4): 0.43188938
• Log P: 0.43188947
• Molar Refractivity: 45.7296 cm^3
• Polarizability: 16.515526 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