BMRB

Biological Magnetic Resonance Data Bank


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

2-methylsulfanyl-1H-benzimidazole

2-methylsulfanyl-1H-benzimidazole bmse012316 - Data

2-methylsulfanyl-1H-benzimidazole synonyms

Wikipedia:

Graphical representations:

2-methylsulfanyl-1H-benzimidazole

View large 3D structure

Molecular Formula: C8H8N2S

Natural Isotopic Abundance Mass: 164.22752

Mono-Isotopic Molecular Masses:

  • C12N14: 164.040819266
  • C13N14: 172.06765797000003
  • C12N15: 166.034889052
  • C13N15: 174.06172775600004

InChI string: InChI=1S/C8H8N2S/c1-11-8-9-6-4-2-3-5-7(6)10-8/h2-5H,1H3,(H,9,10)

IUPAC: b'2-methylsulfanyl-1H-benzimidazole'

EU-OPENSCREEN: EOS103060

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, https://www.nature.com/articles/sdata201773)