Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

Chemical Info

InChI	InChI=1S/C13H16OS2/c1-14-12-6-3-11(4-7-12)5-8-13-15-9-2-10-16-13/h3-8,13H,2,9-10H2,1H3/b8-5+
SMILES	COc1ccc(cc1)/C=C/C1SCCCS1
InChI Key	RLNYIXPHDFEWSH-VMPITWQZSA-N
Molecular Formula	C13H16OS2
Exact Mass	252.396 g/mol

Data and Resources

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Metadata Information

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• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/RLNYIXPHDFEWSH-VMPITWQZSA-N/NMR/1H/CDCL3/400
License URL
Source	https://www.chemotion-repository.net/inchikey/RLNYIXPHDFEWSH-VMPITWQZSA-N/NMR/1H/CDCL3/400
Version
Author	Simone Gräßle
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-06T23:54:36.243194
MetadataModified	2024-09-07T13:17:57.890048
MetadataPublished	2014-05-27

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

Data-Source Molecule ID	Data-Source
21783798	PubChem
J829.358I	Nikkaji
SCHEMBL16597326	SureChEMBL
The data in this table is sourced from UniChem at EBI.