Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

Chemical Info

InChI	InChI=1S/C9H14O2S2/c1-2-11-8(10)4-5-9-12-6-3-7-13-9/h4-5,9H,2-3,6-7H2,1H3/b5-4+
SMILES	CCOC(=O)/C=C/C1SCCCS1
InChI Key	IXVZJURLEZZPFH-SNAWJCMRSA-N
Molecular Formula	C9H14O2S2
Exact Mass	218.336 g/mol

Data and Resources

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Metadata Information

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• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/IXVZJURLEZZPFH-SNAWJCMRSA-N/NMR/1H/CDCL3/400
License URL
Source	https://www.chemotion-repository.net/inchikey/IXVZJURLEZZPFH-SNAWJCMRSA-N/NMR/1H/CDCL3/400
Version
Author	Simone Gräßle
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-06T22:47:31.320051
MetadataModified	2024-09-07T12:21:09.108874
MetadataPublished	2014-05-27

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

Data-Source Molecule ID	Data-Source
SCHEMBL20548990	SureChEMBL
73427313	PubChem
The data in this table is sourced from UniChem at EBI.