Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)

Chemical Information

molecular Image
InChI InChI=1S/C13H8OS/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H
SMILES O=c1c2ccccc2sc2c1cccc2
InChI Key YRHRIQCWCFGUEQ-UHFFFAOYSA-N
Molecular Formula C13H8OS
Exact Mass 212.267 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/YRHRIQCWCFGUEQ-UHFFFAOYSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/YRHRIQCWCFGUEQ-UHFFFAOYSA-N/CHMO0000593
Version
Author Stefan Bräse
Maintainer Chemotion Repository
Language english
MetadataPublished 2026-01-19
Related Molecule
Field Value
Measurement Technique 1H nuclear magnetic resonance spectroscopy
Measurement Variables
date : 2026-01-16

starting time : 16:32:14 UTC

creator : Sylvia Vanderheiden-Schroen

label : CCP-3796

id : 402587

Solvent : CDCl3

temperature : 297.997072784543 K

PULPROG : zg30

number of scans : 16 scans

instrument : Avance NEO 400

Name : TopSpin

Data-Source Molecule ID Data-Source
CHEMBL83371 chembl
29374932 surechembl
30515127 surechembl
36332 surechembl
10295 pubchem
EOK1SAC304 fdasrs
PD218812 probes_and_drugs
GAJQOB CCDC
212068 brenda
HMDB0259037 hmdb
203850 bindingdb
50781619 bindingdb
Molport-001-769-820 molport
The data in this table is sourced from UniChem at EBI.