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-methyl-2-[(3-methylthiophen-2-yl)methylamino]propan-1-ol

NMR Quality Control Of Fragment Libraries For Screening synonyms

Wikipedia:

Graphical representations:

NMR

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Molecular Formula: C10H17NOS

Natural Isotopic Abundance Mass: 199.31307999999984

Mono-Isotopic Molecular Masses:

  • C12N14: 199.103085169
  • C13N14: 209.13663354900004
  • C12N15: 200.100120062
  • C13N15: 210.13366844200004

InChI string: InChI=1S/C10H17NOS/c1-8-4-5-13-9(8)6-11-10(2,3)7-12/h4-5,11-12H,6-7H2,1-3H3

IUPAC: 2-methyl-2-[(3-methylthiophen-2-yl)methylamino]propan-1-ol

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)