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3-(Methylsulphonyl)propyl isothiocyanate
SpectraBase Compound ID EaB93q5Kjlo
InChI InChI=1S/C5H9NO2S2/c1-10(7,8)4-2-3-6-5-9/h2-4H2,1H3
InChIKey ZSJGCHNCYSHQEU-UHFFFAOYSA-N
Mol Weight 179.25 g/mol
Molecular Formula C5H9NO2S2
Exact Mass 179.007471 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 2gzIvQndh2
Name 3-(Methylsulphonyl)propyl isothiocyanate
Alternate Name(s) 1-Isothiocyanato-3-(methylsulfonyl)propane 1-Isothiocyanato-3-methylsulfonylpropane 1-Isothiocyanato-3-methylsulfonyl-propane
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Formula C5H9NO2S2
InChI InChI=1S/C5H9NO2S2/c1-10(7,8)4-2-3-6-5-9/h2-4H2,1H3
InChIKey ZSJGCHNCYSHQEU-UHFFFAOYSA-N
Literature Reference DOI 10.1002/ffj.1163
Molecular Weight 179.252 g/mol
SMILES C(N=C=S)CCS(=O)(C)=O
SPLASH splash10-0006-9100000000-bbd67d85b710ae2d89e4
Source of Spectrum FF-18-150-150_13
Wiley ID 1775329