Dataset

30g[36]

Chemical Information

InChI	InChI=1S/C8H8N2O2S/c1-10-13(11,12)8-4-2-7(6-9)3-5-8/h2-5,10H,1H3
SMILES	CNS(=O)(=O)C1=CC=C(C#N)C=C1
InChI Key	MLRQHFCCAKIMIK-UHFFFAOYSA-N
Exact Mass	196.230 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.57992/nmrxiv.p105.s985.d4607
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D4607
Version
Author
Maintainer
Language	english
MetadataPublished
Related Molecule

Field	Value
Measurement Technique	1H nuclear magnetic resonance spectroscopy
Measurement Variables	NMR solvent : CDCl3 acquisition nucleus : ['1H'] NMR spectrum by dimensionality : 1 NMR probe : Z116098_0618 (PA BBO 400S1 BBF-H-D-05 Z SP) Temperature : 298.1617 K magnetic field strength : 9.398161044985478 Tesla number of scans : 128 scans nuclear magnetic resonance pulse sequence : zg30 Spectral Width : 30.0366276301356 number of data points : 9 points relaxation time measurement : 0.1 seconds

Data-Source Molecule ID	Data-Source
SCHEMBL4613144	SureChEMBL
11838420	eMolecules
ZINC000010215391	ZINC
J1.680.675G	Nikkaji
MCULE-5149146452	Mcule
15672484	PubChem
The data in this table is sourced from UniChem at EBI.