Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C10H16S/c1-2-3-4-5-7-10-8-6-9-11-10/h6,8-9H,2-5,7H2,1H3
SMILES CCCCCCc1cccs1
InChI Key QZVHYFUVMQIGGM-UHFFFAOYSA-N
Molecular Formula C10H16S
Exact Mass 168.299 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/QZVHYFUVMQIGGM-UHFFFAOYSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/QZVHYFUVMQIGGM-UHFFFAOYSA-N/CHMO0000593
Version
Author Peter Bäuerle
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-12-11
Related Molecule
Field Value
Measurement Technique 1H nuclear magnetic resonance spectroscopy
Measurement Variables
date : 2025-11-24

starting time : 14:59:26 UTC

creator : Sylvia Vanderheiden-Schroen

label : ComP-25564

id : 355804

Solvent : CDCl3

temperature : 297.998929212408 K

PULPROG : zg30

number of scans : 16 scans

instrument : Avance NEO 400

Name : TopSpin

Data-Source Molecule ID Data-Source
168978 ChEBI
HY-34544 MedChemExpress
J47.701J Nikkaji
ZINC000002164365 ZINC
SCHEMBL28940 SureChEMBL
18794-77-9 ACToR
16545038 PubChem: Thomson Pharma
PD157941 ProbesDrugs
60021359 NMRShiftDB
884220 eMolecules
82479467Q1 FDA SRS
HMDB0032329 Human Metabolome Database
CB8424899 ChemicalBook
DTXSID50172120 EPA CompTox Dashboard
MCULE-5502485047 Mcule
87793 PubChem
The data in this table is sourced from UniChem at EBI.