BMRB

Biological Magnetic Resonance Data Bank


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

3-(propan-2-ylsulfanylmethyl)aniline

3-(propan-2-ylsulfanylmethyl)aniline bmse012602 - Data

3-(propan-2-ylsulfanylmethyl)aniline synonyms

Wikipedia:

Graphical representations:

3-(propan-2-ylsulfanylmethyl)aniline

View large 3D structure

Molecular Formula: C10H15NS

Natural Isotopic Abundance Mass: 181.2978

Mono-Isotopic Molecular Masses:

  • C12N14: 181.092520485
  • C13N14: 191.12606886500004
  • C12N15: 182.089555378
  • C13N15: 192.12310375800004

InChI string: InChI=1S/C10H15NS/c1-8(2)12-7-9-4-3-5-10(11)6-9/h3-6,8H,7,11H2,1-2H3

EU-OPENSCREEN: EOS103419

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)