Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C11H14OS2/c1-12-10-5-2-4-9(8-10)11-13-6-3-7-14-11/h2,4-5,8,11H,3,6-7H2,1H3
SMILES COc1cccc(c1)C1SCCCS1
InChI Key QZBJJXMITFWMSS-UHFFFAOYSA-N
Molecular Formula C11H14OS2
Exact Mass 226.358 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/QZBJJXMITFWMSS-UHFFFAOYSA-N/NMR/1H/CDCL3/400
License URL
Source https://www.chemotion-repository.net/inchikey/QZBJJXMITFWMSS-UHFFFAOYSA-N/NMR/1H/CDCL3/400
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2014-05-27
Related Molecule
  • 2-(3-methoxyphenyl)-1,3-dithiane
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    J1.754.336I Nikkaji
    DTXSID20460925 EPA CompTox Dashboard
    16362774 PubChem: Thomson Pharma
    SCHEMBL4785764 SureChEMBL
    11276210 PubChem
    The data in this table is sourced from UniChem at EBI.