Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C11H14OS2/c1-12-10-5-2-4-9(8-10)11-13-6-3-7-14-11/h2,4-5,8,11H,3,6-7H2,1H3
SMILES COc1cccc(c1)C1SCCCS1
InChI Key QZBJJXMITFWMSS-UHFFFAOYSA-N
Molecular Formula C11H14OS2
Exact Mass 226.358 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/QZBJJXMITFWMSS-UHFFFAOYSA-N/NMR/13C/CDCL3/100
License URL
Source https://www.chemotion-repository.net/inchikey/QZBJJXMITFWMSS-UHFFFAOYSA-N/NMR/13C/CDCL3/100
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-06T22:47:43.097399
MetadataModified 2024-09-07T12:21:44.430995
MetadataPublished 2014-05-27
Field Value
Measurement Technique 13C nuclear magnetic resonance spectroscopy
Measurement Variables
Data-Source Molecule ID Data-Source
SCHEMBL4785764 SureChEMBL
11276210 PubChem
16362774 PubChem: Thomson Pharma
DTXSID20460925 EPA CompTox Dashboard
J1.754.336I Nikkaji
The data in this table is sourced from UniChem at EBI.