Dataset

infrared absorption spectroscopy (IR)

dataset for infrared absorption spectroscopy (IR)

Chemical Information

molecular Image
InChI InChI=1S/C21H22F2N2O3S/c1-2-27-19(26)11-6-12-25-18-10-4-3-9-17(18)24-21(25)29-14-13-28-20-15(22)7-5-8-16(20)23/h3-5,7-10H,2,6,11-14H2,1H3
SMILES CCOC(=O)CCCn1c(SCCOc2c(F)cccc2F)nc2c1cccc2
InChI Key IMRMVIJJEVOPBK-UHFFFAOYSA-N
Molecular Formula C21H22F2N2O3S
Exact Mass 420.473 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/IMRMVIJJEVOPBK-UHFFFAOYSA-N/IR.1
License URL
Source https://www.chemotion-repository.net/inchikey/IMRMVIJJEVOPBK-UHFFFAOYSA-N/IR.1
Version
Author Steven Susanto
Maintainer Chemotion Repository
Language english
MetadataPublished 2015-10-31
Related Molecule
  • ethyl 4-[2-[2-(2,6-difluorophenoxy)ethylsulfanyl]benzimidazol-1-yl]butanoate
    • Field Value
    Measurement Technique infrared absorption spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL4212318 chembl
    92042814 pubchem
    The data in this table is sourced from UniChem at EBI.