Dataset

infrared absorption spectroscopy (IR)

dataset for infrared absorption spectroscopy (IR)\n\n

Chemical Info

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
MetadataCreated 2024-09-06T23:54:43.294386
MetadataModified 2024-09-07T13:18:08.441600
MetadataPublished 2014-05-27
Field Value
Measurement Technique infrared absorption spectroscopy
Measurement Variables
Data-Source Molecule ID Data-Source
21783798 PubChem
J829.358I Nikkaji
SCHEMBL16597326 SureChEMBL
The data in this table is sourced from UniChem at EBI.