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

• ChemBase ID: 311911
• Molecular Formular: C5H7N3O2S2
• Molecular Mass: 205.25798
• Monoisotopic Mass: 204.99796848
• SMILES: s1c(nnc1N)SCC(=O)OC
• Canonical SMILES: COC(=O)CSc1nnc(s1)N
• InChI: InChI=1S/C5H7N3O2S2/c1-10-3(9)2-11-5-8-7-4(6)12-5/h2H2,1H3,(H2,6,7)
• InChIKey: ASSFIPIQXCHMOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 72836-12-5
• MDL Number: MFCD01798985

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.22862491
• LogD (pH = 7.4): 0.2286265
• Log P: 0.22862656
• Molar Refractivity: 48.7964 cm^3
• Polarizability: 17.937576 Å^3
• Polar Surface Area: 78.1 Å^2