Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)

Chemical Information

molecular Image
InChI InChI=1S/C7H9BO2S/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5,9-10H,1H3
SMILES CSc1ccccc1B(O)O
InChI Key QXBWTYBCNFKURT-UHFFFAOYSA-N
Molecular Formula C7H9BO2S
Exact Mass 168.021 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/QXBWTYBCNFKURT-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/QXBWTYBCNFKURT-UHFFFAOYSA-N/CHMO0000595
Version
Author Grace Hunt
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-08-06
Related Molecule
  • (2-methylsulfanylphenyl)boronic acid
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    Title : GH_168618-42-6_CDCl3

    Date : 20240710

    Start time : 14.06 h

    Label : GEH-43

    ID : 118680

    Solvent : chloroform-D1 (CDCl3)

    Temperature : 298.0 K K

    Puls programme : zgpg60_ncl

    Number of scans : 128

    Instrument : AVIII300

    Title : GH_168618-42-6_DMSO

    Date : 20240711

    Start time : 21.08 h

    Label : GEH-43

    ID : 118680

    Solvent : DMSO

    Temperature : 298.0 K K

    Puls programme : zgpg30

    Number of scans : 256

    Instrument : spect

    Data-Source Molecule ID Data-Source
    CHEMBL352894 chembl
    24389 surechembl
    29367623 surechembl
    2773543 pubchem
    Molport-000-139-853 molport
    The data in this table is sourced from UniChem at EBI.