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3,5-bis[(2,6-Dichlorobenzyl)thio]-4-isothiazolecarbonitrile

View entire compound with spectra: 2 NMR, and 1 FTIR

3,5-bis[(2,6-Dichlorobenzyl)thio]-4-isothiazolecarbonitrile
SpectraBase Compound ID 3VRhjqfsN5G
InChI InChI=1S/C18H10Cl4N2S3/c19-13-3-1-4-14(20)11(13)8-25-17-10(7-23)18(27-24-17)26-9-12-15(21)5-2-6-16(12)22/h1-6H,8-9H2
InChIKey XSXDXHSALXKUNV-UHFFFAOYSA-N
Mol Weight 492.3 g/mol
Molecular Formula C18H10Cl4N2S3
Exact Mass 489.876023 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID FsIkYTdEGh
Name 3,5-bis[(2,6-Dichlorobenzyl)thio]-4-isothiazolecarbonitrile
Comments Computed using HOSE algorithm
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Exact Mass 489.876022652 u
Formula C18H10Cl4N2S3
InChI InChI=1S/C18H10Cl4N2S3/c19-13-3-1-4-14(20)11(13)8-25-17-10(7-23)18(27-24-17)26-9-12-15(21)5-2-6-16(12)22/h1-6H,8-9H2
InChIKey XSXDXHSALXKUNV-UHFFFAOYSA-N
Molecular Weight 492.284 g/mol
Nominal Mass 490 u
SMILES C=1C(=C(C(=CC1)Cl)CSC=1SN=C(C1C#N)SCC=1C(=CC=CC1Cl)Cl)Cl