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3-(benzylthio)-4-keto-6-(4-methoxyphenyl)-6,7-dihydro-5H-isobenzothiophene-1-carbonitrile
SpectraBase Compound ID 7HvgREpT62L
InChI InChI=1S/C23H19NO2S2/c1-26-18-9-7-16(8-10-18)17-11-19-21(13-24)28-23(22(19)20(25)12-17)27-14-15-5-3-2-4-6-15/h2-10,17H,11-12,14H2,1H3
InChIKey HXQCWPCJXQQDMC-UHFFFAOYSA-N
Mol Weight 405.53 g/mol
Molecular Formula C23H19NO2S2
Exact Mass 405.085721 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 2y4P6GgYy6S
Name 3-(benzylthio)-4-keto-6-(4-methoxyphenyl)-6,7-dihydro-5H-isobenzothiophene-1-carbonitrile
Alternate Name(s) 3-Benzylsulfanyl-6-(4-methoxyphenyl)-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile 6-(4-Methoxyphenyl)-4-oxidanylidene-3-(phenylmethylsulfanyl)-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile 6-(4-Methoxyphenyl)-4-oxo-3-(phenylmethylthio)-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile
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Formula C23H19NO2S2
InChI InChI=1S/C23H19NO2S2/c1-26-18-9-7-16(8-10-18)17-11-19-21(13-24)28-23(22(19)20(25)12-17)27-14-15-5-3-2-4-6-15/h2-10,17H,11-12,14H2,1H3
InChIKey HXQCWPCJXQQDMC-UHFFFAOYSA-N
Molecular Weight 405.530 g/mol
SMILES c12c(c(C#N)sc2SCc2ccccc2)CC(CC1=O)c1ccc(cc1)OC
SPLASH splash10-0006-9101100000-fa6dc549650546afbc3c
Wiley ID 1446646