Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)

Chemical Information

molecular Image
InChI InChI=1S/C10H12OS2/c11-9-5-2-1-4-8(9)10-12-6-3-7-13-10/h1-2,4-5,10-11H,3,6-7H2
SMILES Oc1ccccc1C1SCCCS1
InChI Key BKJDNXPECIOMDK-UHFFFAOYSA-N
Molecular Formula C10H12OS2
Exact Mass 212.332 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/BKJDNXPECIOMDK-UHFFFAOYSA-N/NMR/1H/CDCL3/300
License URL
Source https://www.chemotion-repository.net/inchikey/BKJDNXPECIOMDK-UHFFFAOYSA-N/NMR/1H/CDCL3/300
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2014-05-27
Related Molecule
  • 2-(1,3-dithian-2-yl)phenol
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    WADROJ CCDC
    J1.663.209K Nikkaji
    SCHEMBL16597319 SureChEMBL
    DTXSID00456609 EPA CompTox Dashboard
    16215713 PubChem: Thomson Pharma
    11138426 PubChem
    The data in this table is sourced from UniChem at EBI.