Dataset

infrared absorption spectroscopy (IR)

dataset for infrared absorption spectroscopy (IR)

Chemical Information

molecular Image
InChI InChI=1S/C10H12O2S2/c1-12-9-6-7(2-3-8(9)11)10-13-4-5-14-10/h2-3,6,10-11H,4-5H2,1H3
SMILES COc1cc(ccc1O)C1SCCS1
InChI Key QMTIOHSDTHZCIL-UHFFFAOYSA-N
Molecular Formula C10H12O2S2
Exact Mass 228.331 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/QMTIOHSDTHZCIL-UHFFFAOYSA-N/IR
License URL
Source https://www.chemotion-repository.net/inchikey/QMTIOHSDTHZCIL-UHFFFAOYSA-N/IR
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2014-05-27
Related Molecule
  • 4-(1,3-dithiolan-2-yl)-2-methoxyphenol
    • Field Value
    Measurement Technique infrared absorption spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    2865277 eMolecules
    22068-62-8 ACToR
    DTXSID50368783 EPA CompTox Dashboard
    SCHEMBL16597325 SureChEMBL
    ZINC000003357026 ZINC
    J1.629.831J Nikkaji
    MCULE-8940137233 Mcule
    2474337 PubChem
    The data in this table is sourced from UniChem at EBI.