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

• ChemBase ID: 16449
• Molecular Formular: C5H9N3OS
• Molecular Mass: 159.20946
• Monoisotopic Mass: 159.04663292
• SMILES: c1(sc(nn1)N)COCC
• Canonical SMILES: CCOCc1nnc(s1)N
• InChI: InChI=1S/C5H9N3OS/c1-2-9-3-4-7-8-5(6)10-4/h2-3H2,1H3,(H2,6,8)
• InChIKey: MPGVDSYZFPJWIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 15884-88-5
• MDL Number: MFCD01043754
• PubChem SID: 160979756
• PubChem CID: 4291741

CALCULATED PROPERTIES

• Acid pKa: 14.094466
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.090634674
• LogD (pH = 7.4): -0.09063301
• Log P: -0.09063291
• Molar Refractivity: 41.2056 cm^3
• Polarizability: 14.696757 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false