Dataset

infrared absorption spectroscopy (IR)

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

Chemical Info

molecular Image
InChI InChI=1S/C16H16OS2/c1-2-4-13(5-3-1)12-17-15-8-6-14(7-9-15)16-18-10-11-19-16/h1-9,16H,10-12H2
SMILES C1CSC(S1)c1ccc(cc1)OCc1ccccc1
InChI Key HORLQPCIJLDSJO-UHFFFAOYSA-N
Molecular Formula C16H16OS2
Exact Mass 288.428 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/HORLQPCIJLDSJO-UHFFFAOYSA-N/IR
License URL
Source https://www.chemotion-repository.net/inchikey/HORLQPCIJLDSJO-UHFFFAOYSA-N/IR
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-06T22:46:54.704526
MetadataModified 2024-09-07T12:19:09.034666
MetadataPublished 2014-05-27
Field Value
Measurement Technique infrared absorption spectroscopy
Measurement Variables
Data-Source Molecule ID Data-Source
SCHEMBL9778622 SureChEMBL
2743380 PubChem
5796470 eMolecules
MolPort-002-923-659 MolPort
J2.045.658B Nikkaji
ZINC000004393210 ZINC
MCULE-8911420953 Mcule
The data in this table is sourced from UniChem at EBI.