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3,5-bis[(4-Fluorobenzyl)sulfanyl]-4-isothiazolecarbonitrile

View entire compound with spectra: 2 NMR

3,5-bis[(4-Fluorobenzyl)sulfanyl]-4-isothiazolecarbonitrile
SpectraBase Compound ID JwOCUrbRQpH
InChI InChI=1S/C18H12F2N2S3/c19-14-5-1-12(2-6-14)10-23-17-16(9-21)18(25-22-17)24-11-13-3-7-15(20)8-4-13/h1-8H,10-11H2
InChIKey FRGZYJPUULSSCZ-UHFFFAOYSA-N
Mol Weight 390.48 g/mol
Molecular Formula C18H12F2N2S3
Exact Mass 390.013068 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID I2WeVISu9DV
Name 3,5-bis[(4-Fluorobenzyl)sulfanyl]-4-isothiazolecarbonitrile
Comments Computed using HOSE algorithm
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Exact Mass 390.013068242 u
Formula C18H12F2N2S3
InChI InChI=1S/C18H12F2N2S3/c19-14-5-1-12(2-6-14)10-23-17-16(9-21)18(25-22-17)24-11-13-3-7-15(20)8-4-13/h1-8H,10-11H2
InChIKey FRGZYJPUULSSCZ-UHFFFAOYSA-N
Molecular Weight 390.485 g/mol
SMILES C1(=C(SN=C1SCC1=CC=C(C=C1)F)SCC=1C=CC(=CC1)F)C#N