1,4-Thioxane-1,1-dioxide(107-61-9) IR1
Product Name1,4-Thioxane-1,1-dioxide
CAS107-61-9
Molecular FormulaC4H8O3S
Molecular Weight136.17
InChIInChI=1S/C4H8O3S/c5-8(6)3-1-7-2-4-8/h1-4H2
InChIKey WWRUZECKUVNAPB-UHFFFAOYSA-N
SmilesO1CCS(=O)(=O)CC1
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MassMS-IW-4057 1,4-oxathiane 4,4-dioxide C4H8O3S (Mass of molecular ion: 136)
Source Temperature: 220 °C Sample Temperature: 150 °C Reservoir, 75 eV
14.0 1.7 15.0 10.8 16.0 1.0 17.0 1.0 18.0 5.5 19.0 1.9 26.0 4.7 27.0 21.0 28.0 48.0 29.0 37.3 30.0 2.0 31.0 4.9 32.0 2.3 39.0 1.4 40.0 2.5 41.0 17.0 42.0 15.2 43.0 77.4 44.0 100.0 45.0 47.4 46.0 2.7 47.0 2.1 48.0 7.9 49.0 1.2 50.0 1.7 57.0 3.4 58.0 4.3 59.0 1.4 62.0 1.8 63.0 2.9 64.0 1.9 65.0 12.9 66.0 1.3 71.0 31.4 72.0 22.2 73.0 1.2 76.0 1.0 78.0 12.9 79.0 1.7 93.0 2.3 106.0 5.3 107.0 5.3 108.0 5.5 109.0 14.6 137.0 4.4
400 MHz in CDCl3
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1H NMR 399.65 MHz C4 H8 O3 S 0.036 g : 0.5 ml CDCl3 1,4-oxathiane 4,4-dioxide 
Assign. Shift(ppm)
A 4.143 B 3.128
Hz ppm Int.1661.38 4.158 896 1656.62 4.146 738 1655.64 4.143 717 1654.91 4.141 719 1650.76 4.131 930 1640.87 4.106 24 1640.14 4.104 23 1255.49 3.142 891 1254.27 3.139 655 1250.12 3.129 1000 1246.09 3.118 640 1244.87 3.115 844 1234.62 3.090 22
in CDCl3
KBr disc
nujol mull
