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/C16H8S3/c1-3-7-11-9(5-1)13-15(17-11)16-14(19-13)10-6-2-4-8-12(10)18-16/h1-8H
SMILES c1ccc2c(c1)c1sc3c(c1s2)sc1c3cccc1
InChI Key PDGITMHDEWXSAM-UHFFFAOYSA-N
Molecular Formula C16H8S3
Exact Mass 296.430 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/PDGITMHDEWXSAM-UHFFFAOYSA-N/NMR/1H/DMSO/400.1
License URL
Source https://www.chemotion-repository.net/inchikey/PDGITMHDEWXSAM-UHFFFAOYSA-N/NMR/1H/DMSO/400.1
Version
Author Peter Oechsle
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-06T21:24:43.821150
MetadataModified 2024-09-07T13:52:47.152446
MetadataPublished 2014-09-25
Related Molecule
Field Value
Measurement Technique 1H nuclear magnetic resonance spectroscopy
Measurement Variables
Data-Source Molecule ID Data-Source
144077112 PubChem: Thomson Pharma
ZINC000034530634 ZINC
J2.248.910K Nikkaji
J2.062.666F Nikkaji
DTXSID40571582 EPA CompTox Dashboard
VEDLEW CCDC
15329188 PubChem
SCHEMBL349784 SureChEMBL
The data in this table is sourced from UniChem at EBI.