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: C8H15NOS2

Natural Isotopic Abundance Mass: 205.3408

Mono-Isotopic Molecular Masses:

  • C12N14: 205.0595054888
  • C13N14: 213.0863441912
  • C12N15: 206.056540382
  • C13N15: 214.0833790844

InChI string: InChI=1S/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10)/t7-/m0/s1

PubChem Compound (CID): 863
CAS Registry number: 940-69-2
MMCD: cq_00180
CAS Registry number: 940-69-2
NMRShiftDB: 20200153
LipidMAPS: LMFA08010006
KEGG Compound ID: C00248
NIST Chemistry WebBook: 2398303641

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,