Dataset

correlation spectroscopy (COSY)

Chemical Info

InChI	InChI=1S/C8H10S2/c9-5-7-1-2-8(6-10)4-3-7/h1-4,9-10H,5-6H2
SMILES	SCc1ccc(cc1)CS
InChI Key	IYPNRTQAOXLCQW-UHFFFAOYSA-N
Exact Mass	170.295 g/mol

Data and Resources

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Metadata Information

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• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/IYPNRTQAOXLCQW-UHFFFAOYSA-N/CHMO0000599
License URL
Source	https://www.chemotion-repository.net/inchikey/IYPNRTQAOXLCQW-UHFFFAOYSA-N/CHMO0000599
Version
Author	Tilman Hans Köhler
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T03:47:11.190500
MetadataModified	2024-09-23T09:24:52.660593
MetadataPublished	2024-05-21

Field	Value
Measurement Technique	correlation spectroscopy
Measurement Variables	temperature : 298.0 K PULPROG : cosygpppqf number of scans : 1 scans title : Jan26-2024 date : 20240126 starting time : 13.31 h instrument : Avance NEO label : KT-664 id : 291526 Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID	Data-Source
66043	PubChem
SCHEMBL127369	SureChEMBL
K48UBZ9IMD	FDA SRS
CB6348355	ChemicalBook
105-09-9	ACToR
482264	eMolecules
16214598	PubChem: Thomson Pharma
DTXSID1059313	EPA CompTox Dashboard
MCULE-9201172948	Mcule
ZINC000000388282	ZINC
J182.192J	Nikkaji
The data in this table is sourced from UniChem at EBI.