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/C10H11ClS2/c11-9-4-2-8(3-5-9)10-12-6-1-7-13-10/h2-5,10H,1,6-7H2
SMILES Clc1ccc(cc1)C1SCCCS1
InChI Key DMMIKGLVFJCJDY-UHFFFAOYSA-N
Molecular Formula C10H11ClS2
Exact Mass 230.777 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/DMMIKGLVFJCJDY-UHFFFAOYSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/DMMIKGLVFJCJDY-UHFFFAOYSA-N/CHMO0000593
Version
Author Sylvia Vanderheiden-Schroen
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-07T04:39:23.632394
MetadataModified 2024-09-07T19:55:01.313189
MetadataPublished 2021-05-27
Related Molecule
Field Value
Measurement Technique 1H nuclear magnetic resonance spectroscopy
Measurement Variables
Data-Source Molecule ID Data-Source
DTXSID80145923 EPA CompTox Dashboard
UPAFIC CCDC
J711.178I Nikkaji
ZINC000002023553 ZINC
16046555 PubChem: Thomson Pharma
SCHEMBL5434824 SureChEMBL
10359-09-8 ACToR
25199 PubChem
The data in this table is sourced from UniChem at EBI.