Dataset

infrared absorption spectroscopy (IR)

dataset for infrared absorption spectroscopy (IR)

Chemical Information

molecular Image
InChI InChI=1S/C13H16OS2/c1-14-12-6-3-11(4-7-12)5-8-13-15-9-2-10-16-13/h3-8,13H,2,9-10H2,1H3/b8-5+
SMILES COc1ccc(cc1)/C=C/C1SCCCS1
InChI Key RLNYIXPHDFEWSH-VMPITWQZSA-N
Molecular Formula C13H16OS2
Exact Mass 252.396 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/RLNYIXPHDFEWSH-VMPITWQZSA-N/IR
License URL
Source https://www.chemotion-repository.net/inchikey/RLNYIXPHDFEWSH-VMPITWQZSA-N/IR
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2014-05-27
Related Molecule
  • 2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-dithiane
    • Field Value
    Measurement Technique infrared absorption spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    21783798 PubChem
    SCHEMBL16597326 SureChEMBL
    J829.358I Nikkaji
    The data in this table is sourced from UniChem at EBI.