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-(4-methylphenyl)sulfanylethanamine

2-(4-methylphenyl)sulfanylethanamine bmse012023 - Data

2-(4-methylphenyl)sulfanylethanamine synonyms

Wikipedia:

Graphical representations:

2-(4-methylphenyl)sulfanylethanamine

View large 3D structure

Molecular Formula: C9H13NS

Natural Isotopic Abundance Mass: 167.27122

Mono-Isotopic Molecular Masses:

  • C12N14: 167.076870421
  • C13N14: 176.10706396300003
  • C12N15: 168.073905314
  • C13N15: 177.10409885600004

InChI string: InChI=1S/C9H13NS/c1-8-2-4-9(5-3-8)11-7-6-10/h2-5H,6-7,10H2,1H3

IUPAC: b'2-(4-methylphenyl)sulfanylethanamine'

EU-OPENSCREEN: EOS102740

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)