Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB


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Molecular Formula: C5H11NO2S

Natural Isotopic Abundance Mass: 149.21134

Mono-Isotopic Molecular Masses:

  • C12N14: 149.0510492925
  • C13N14: 154.0678234815
  • C12N15: 150.0480841857
  • C13N15: 155.0648583747

InChI string: InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1

PubChem Compound (CID): 84815
CAS Registry number: 348-67-4
Sigma-Aldrich: M9375_SIGMA
ChEBI: CHEBI:16867
ChemSpider: 76512
KEGG Compound ID: C00855
NIST Chemistry WebBook: 333085030
PDB Compound ID: MED MET

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

InChI string and atom numbering calculated using ALATIS (Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73,