Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2
SMILES SCC(C(CS)O)O
InChI Key VHJLVAABSRFDPM-UHFFFAOYSA-N
Molecular Formula C4H10O2S2
Exact Mass 154.251 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/VHJLVAABSRFDPM-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/VHJLVAABSRFDPM-UHFFFAOYSA-N/CHMO0000595
Version
Author Sylvia Vanderheiden-Schroen
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-11-08
Related Molecule
  • 1,4-bis(sulfanyl)butane-2,3-diol
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    Title : SVS-CC06013

    Date : 20240305

    Start time : 13.09 h

    Label : SVS-2872

    ID : 298065

    Solvent : D2O

    Temperature : 300.0 K K

    Puls programme : zgpg30

    Number of scans : 1024

    Instrument : spect

    Data-Source Molecule ID Data-Source
    CHEBI:18320 chebi
    CHEBI:25189 chebi
    CHEMBL47903 chembl
    87345 surechembl
    19001 pubchem
    PD040449 probes_and_drugs
    256603 brenda
    51629 brenda
    6514 brenda
    90419 brenda
    HMDB0251493 hmdb
    Molport-003-665-010 molport
    The data in this table is sourced from UniChem at EBI.