Dataset

infrared absorption spectroscopy (IR)

dataset for infrared absorption spectroscopy (IR)

Chemical Information

molecular Image
InChI InChI=1S/C13H22OS2/c1-5-11(13-15-6-7-16-13)12(9(2)3)8-10(4)14/h9,12H,5-8H2,1-4H3
SMILES CCC(=C1SCCS1)C(C(C)C)CC(=O)C
InChI Key FYEONQBYGJVCGM-UHFFFAOYSA-N
Molecular Formula C13H22OS2
Exact Mass 258.443 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/FYEONQBYGJVCGM-UHFFFAOYSA-N/IR
License URL
Source https://www.chemotion-repository.net/inchikey/FYEONQBYGJVCGM-UHFFFAOYSA-N/IR
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2018-04-28
Related Molecule
  • 5-(1,3-dithiolan-2-ylidene)-4-propan-2-ylheptan-2-one
    • Field Value
    Measurement Technique infrared absorption spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    133053741 PubChem
    The data in this table is sourced from UniChem at EBI.