Dataset

infrared absorption spectroscopy (IR)

dataset for infrared absorption spectroscopy (IR)

Chemical Information

molecular Image
InChI InChI=1S/C15H20O5S/c1-2-21-15-12(17)11(16)13-10(19-15)8-18-14(20-13)9-6-4-3-5-7-9/h3-7,10-17H,2,8H2,1H3/t10-,11-,12-,13-,14?,15+/m1/s1
SMILES CCS[C@@H]1O[C@@H]2COC(O[C@H]2[C@@H]([C@H]1O)O)c1ccccc1
InChI Key QOMMDHDGIYADCQ-BWTKQZKTSA-N
Molecular Formula C15H20O5S
Exact Mass 312.381 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/QOMMDHDGIYADCQ-BWTKQZKTSA-N/IR
License URL
Source https://www.chemotion-repository.net/inchikey/QOMMDHDGIYADCQ-BWTKQZKTSA-N/IR
Version
Author Benjamin Goerling
Maintainer Chemotion Repository
Language english
MetadataPublished 2014-05-27
Related Molecule
  • (4aR,6S,7R,8R,8aS)-6-ethylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
    • Field Value
    Measurement Technique infrared absorption spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    4171725 surechembl
    10903049 pubchem
    The data in this table is sourced from UniChem at EBI.