ethyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate

• ChemBase ID: 87071
• Molecular Formular: C6H9N3O2S2
• Molecular Mass: 219.28456
• Monoisotopic Mass: 219.01361854
• SMILES: s1c(nnc1N)SCC(=O)OCC
• Canonical SMILES: CCOC(=O)CSc1nnc(s1)N
• InChI: InChI=1S/C6H9N3O2S2/c1-2-11-4(10)3-12-6-9-8-5(7)13-6/h2-3H2,1H3,(H2,7,8)
• InChIKey: IYLGYUIQSDVGCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate
• IUPAC Traditional name: ethyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate
• Synonyms: Ethyl [(5-amino-1,3,4-thiadiazol-2-yl)sulphanyl]acetate; Ethyl [(5-amino-1,3,4-thiadiazol-2-yl)thio]acetate; ethyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)thio]acetate

Database IDs

• CAS Number: 32418-24-9
• MDL Number: MFCD00173723
• PubChem SID: 162074187
• PubChem CID: 351912

CALCULATED PROPERTIES

• Acid pKa: 14.44474
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5854329
• LogD (pH = 7.4): 0.58543444
• Log P: 0.5854345
• Molar Refractivity: 53.545 cm^3
• Polarizability: 19.749067 Å^3
• Polar Surface Area: 78.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%