Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

Chemical Info

InChI	InChI=1S/C18H20S2/c1-14-4-8-16(9-5-14)18(19-12-3-13-20-18)17-10-6-15(2)7-11-17/h4-11H,3,12-13H2,1-2H3
SMILES	Cc1ccc(cc1)C1(SCCCS1)c1ccc(cc1)C
InChI Key	HXQGJLZXQGNWMG-UHFFFAOYSA-N
Molecular Formula	C18H20S2
Exact Mass	300.481 g/mol

Data and Resources

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Metadata Information

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• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/HXQGJLZXQGNWMG-UHFFFAOYSA-N/NMR/1H/CDCl3/400
License URL
Source	https://www.chemotion-repository.net/inchikey/HXQGJLZXQGNWMG-UHFFFAOYSA-N/NMR/1H/CDCl3/400
Version
Author	Nicole Jung
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-06T23:49:12.173345
MetadataModified	2024-09-07T13:09:54.996082
MetadataPublished	2014-05-27

Field	Value
Measurement Technique	1H nuclear magnetic resonance spectroscopy
Measurement Variables

Data-Source Molecule ID	Data-Source
15915187	PubChem: Thomson Pharma
10870320	PubChem
DTXSID30446593	EPA CompTox Dashboard
J633.266H	Nikkaji
The data in this table is sourced from UniChem at EBI.