Dataset

infrared absorption spectroscopy (IR)

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

Chemical Info

molecular Image
InChI InChI=1S/C11H14O2S2/c1-13-10-7-8(3-4-9(10)12)11-14-5-2-6-15-11/h3-4,7,11-12H,2,5-6H2,1H3
SMILES COc1cc(ccc1O)C1SCCCS1
InChI Key RTKWVDKZABKDFJ-UHFFFAOYSA-N
Molecular Formula C11H14O2S2
Exact Mass 242.358 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/RTKWVDKZABKDFJ-UHFFFAOYSA-N/IR
License URL
Source https://www.chemotion-repository.net/inchikey/RTKWVDKZABKDFJ-UHFFFAOYSA-N/IR
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-06T22:47:01.950290
MetadataModified 2024-09-07T12:19:30.802255
MetadataPublished 2014-05-27
Field Value
Measurement Technique infrared absorption spectroscopy
Measurement Variables
Data-Source Molecule ID Data-Source
SCHEMBL13414991 SureChEMBL
16522094 PubChem: Thomson Pharma
11425034 PubChem
J1.088.601E Nikkaji
The data in this table is sourced from UniChem at EBI.