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3,5-dimercapto-4-isothiazolecarbonitrile, dibenzoate(ester)

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3,5-dimercapto-4-isothiazolecarbonitrile, dibenzoate(ester)
SpectraBase Compound ID 62Bj09DJiaI
InChI InChI=1S/C18H10N2O2S3/c19-11-14-15(23-16(21)12-7-3-1-4-8-12)20-25-18(14)24-17(22)13-9-5-2-6-10-13/h1-10H
InChIKey AXZIPEJVMDMDKZ-UHFFFAOYSA-N
Mol Weight 382.47 g/mol
Molecular Formula C18H10N2O2S3
Exact Mass 381.990441 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID EAFEfXJPKrA
Name 3,5-DIMERCAPTO-4-ISOTHIAZOLECARBONITRILE, DIBENZOATE (ESTER)
Source of Sample Maybridge Chemical Company Ltd., North Cornwall, England
Comments Tentative assignment
Copyright Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C18H10N2O2S3
InChI InChI=1S/C18H10N2O2S3/c19-11-14-15(23-16(21)12-7-3-1-4-8-12)20-25-18(14)24-17(22)13-9-5-2-6-10-13/h1-10H
InChIKey AXZIPEJVMDMDKZ-UHFFFAOYSA-N
Melting Point 149-152C
Molecular Weight 382.48
Solvent Chloroform-d; Reference=TMS Spectrometer= Varian CFT-20
Synonyms BENZOIC ACID, THIO-, S,S'-DIESTER WITH 3,5-DIMERCAPTO-4-ISOTHIAZOLECARBONITRILE 4-ISOTHIAZOLECARBONITRILE, 3,5-DIMERCAPTO-, DIBENZOATE (ESTER)