Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

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

Chemical Info

molecular Image
InChI InChI=1S/C10H12O2S2/c1-12-9-6-7(2-3-8(9)11)10-13-4-5-14-10/h2-3,6,10-11H,4-5H2,1H3
SMILES COc1cc(ccc1O)C1SCCS1
InChI Key QMTIOHSDTHZCIL-UHFFFAOYSA-N
Molecular Formula C10H12O2S2
Exact Mass 228.331 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/QMTIOHSDTHZCIL-UHFFFAOYSA-N/NMR/1H/CDCL3/400
License URL
Source https://www.chemotion-repository.net/inchikey/QMTIOHSDTHZCIL-UHFFFAOYSA-N/NMR/1H/CDCL3/400
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-06T22:55:44.779600
MetadataModified 2024-09-07T12:22:11.444704
MetadataPublished 2014-05-27
Field Value
Measurement Technique 1H nuclear magnetic resonance spectroscopy
Measurement Variables
Data-Source Molecule ID Data-Source
22068-62-8 ACToR
2865277 eMolecules
SCHEMBL16597325 SureChEMBL
J1.629.831J Nikkaji
DTXSID50368783 EPA CompTox Dashboard
ZINC000003357026 ZINC
MolPort-002-468-222 MolPort
MCULE-8940137233 Mcule
2474337 PubChem
The data in this table is sourced from UniChem at EBI.