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
    MCULE-7432075835 Mcule
    J307.897C Nikkaji
    HMDB0251493 Human Metabolome Database
    LSM-36870 LINCS
    18320 ChEBI
    25189 ChEBI
    CHEMBL47903 ChEMBL
    19001 PubChem
    PD040449 ProbesDrugs
    256603 Brenda
    16935602 PubChem: Thomson Pharma
    7634-42-6 ACToR
    214119-27-4 ACToR
    6892-68-8 ACToR
    16096-97-2 ACToR
    3483-12-3 ACToR
    884566 eMolecules
    18320 Rhea
    CB6342919 ChemicalBook
    DTXSID80859811 EPA CompTox Dashboard
    MTBLC18320 Metabolights
    6514 Brenda
    90419 Brenda
    SCHEMBL87345 SureChEMBL
    20097221 NMRShiftDB
    The data in this table is sourced from UniChem at EBI.