Biological Magnetic Resonance Data Bank

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


Graphical representations:


View large 3D structure

Molecular Formula: C3H3NOS2

Natural Isotopic Abundance Mass: 133.19202

Mono-Isotopic Molecular Masses:

  • C12N14: 132.9656051036
  • C13N14: 135.975669617
  • C12N15: 133.9626399968
  • C13N15: 136.9727045102

InChI string: InChI=1S/C3H3NOS2/c5-2-1-7-3(6)4-2/h1H2,(H,4,5,6)

PubChem Compound (CID): 1201546
CAS Registry number: 141-84-4
MMCD: cq_04297
EC Number: 205-505-1
MDL number: MFCD00005488
CAS Registry number: 141-84-4
Sigma-Aldrich: 118192_ALDRICH
EPA DSSTox: 32011
ZINC: ZINC03875936
ChemSpider: 1013337
ICCB-Longwood/NSRB Screening Facility, Harvard Medical School: HMS2231K03
KEGG Compound ID: C07280
NMRShiftDB: 10009296
NIST Chemistry WebBook: 969227693

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,