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3,5-bis[(carboxymethyl)thio]-4-isothiazolecarbonitrile, diethyl ester

View entire compound with spectra: 3 NMR, 1 FTIR, and 1 UV-Vis

3,5-bis[(carboxymethyl)thio]-4-isothiazolecarbonitrile, diethyl ester
SpectraBase Compound ID JYcRMnoePkZ
InChI InChI=1S/C12H14N2O4S3/c1-3-17-9(15)6-19-11-8(5-13)12(21-14-11)20-7-10(16)18-4-2/h3-4,6-7H2,1-2H3
InChIKey UBZJVVBKPRCRAD-UHFFFAOYSA-N
Mol Weight 346.43 g/mol
Molecular Formula C12H14N2O4S3
Exact Mass 346.01157 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 1sECR7XhpdY
Name [(4-CYANO-3,5-ISOTHIAZOLEDIYL)DITHIO]DIACETIC ACID, DIETHYL ESTER
Source of Sample Maybridge Chemical Company Ltd., North Cornwall, England
Copyright Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C12H14N2O4S3
InChI InChI=1S/C12H14N2O4S3/c1-3-17-9(15)6-19-11-8(5-13)12(21-14-11)20-7-10(16)18-4-2/h3-4,6-7H2,1-2H3
InChIKey UBZJVVBKPRCRAD-UHFFFAOYSA-N
Melting Point 54-55C
Molecular Weight 346.45
Solvent Chloroform-d; Reference=TMS Spectrometer= Varian CFT-20
Synonyms 4-ISOTHIAZOLECARBONITRILE, 3,5-BIS- //CARBOXYMETHYL/THIO/-, DIETHYL ESTER