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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 XLTvaW37rb
Name 3-(Methylsulphonyl)propyl isothiocyanate
Classification Sulfones
Copyright Database Compilation Copyright © 2023-2024 John Wiley and Sons, Inc. Copyright © 2023-2024 John Wiley and Sons, Inc., Portions Copyright Wiley-VCH GmbH, Adams Library under license from Diablo Analytical. All Rights Reserved.
Exact Mass 179.007470880 u
Formula C5H9NO2S2
InChI InChI=1S/C5H9NO2S2/c1-10(7,8)4-2-3-6-5-9/h2-4H2,1H3
InChIKey ZSJGCHNCYSHQEU-UHFFFAOYSA-N
Molecular Weight 179.252 g/mol
Number of Peaks 14
SMILES C(N=C=S)CCS(=O)(C)=O
SPLASH splash10-0006-9100000000-bbd67d85b710ae2d89e4
Source of Spectrum FF-18-150-150_13 (DOI: 10.1002/ffj.1163)
Synonyms 1-Isothiocyanato-3-(methylsulfonyl)propane 1-Isothiocyanato-3-methylsulfonylpropane 1-Isothiocyanato-3-methylsulfonyl-propane
Wiley ID 1775329