Thianthrene(92-85-3) MS
Product NameThianthrene
CAS92-85-3
Molecular FormulaC12H8S2
Molecular Weight216.32
InChIInChI=1S/C12H8S2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H
InChIKey GVIJJXMXTUZIOD-UHFFFAOYSA-N
SmilesC1=C2C(SC3=C(S2)C=CC=C3)=CC=C1
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MassMS-NW-1965 thianthrene C12H8S2 (Mass of molecular ion: 216)
Source Temperature: 240 °C Sample Temperature: 180 °C Reservoir, 75 eV
18.0 2.8 39.0 1.8 45.0 2.1 50.0 1.4 51.0 1.0 63.0 2.4 69.0 5.1 70.0 1.0 74.0 1.0 82.0 1.7 85.0 1.0 85.5 1.0 86.0 1.5 95.0 3.4 96.0 1.9 107.0 1.5 108.0 5.1 127.0 1.3 139.0 6.5 140.0 1.3 145.0 1.2 152.0 2.9 170.0 1.2 171.0 10.0 172.0 4.3 182.0 1.3 183.0 2.7 184.0 47.0 185.0 6.8 186.0 2.5 190.0 1.0 214.0 2.4 215.0 5.8 216.0 100.0 217.0 15.4 218.0 9.8 219.0 1.4
400 MHz in CDCl3
90 MHz in CDCl3
parameter in CDCl3
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1H NMR 399.65 MHz C12 H8 S2 0.023 g : 0.5 ml CDCl3 thianthrene 
Assign. Shift(ppm)
A 7.476 B 7.230
Hz ppm Int.2998.41 7.503 34 2997.07 7.500 68 2996.22 7.498 81 2995.24 7.495 42 2992.55 7.488 840 2989.26 7.480 816 2986.82 7.474 751 2983.52 7.466 1000 2979.74 7.456 137 2977.17 7.450 34 2899.29 7.255 36 2897.83 7.251 103 2897.09 7.250 114 2893.43 7.240 970 2890.14 7.232 756 2887.70 7.226 804 2884.28 7.218 848 2880.74 7.209 101 2879.88 7.207 75
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1H NMR 89.56 MHz C12 H8 S2 0.023 g : 0.5 ml CDCl3 thianthrene Assign. Shift(ppm)
A 7.45 B 7.23
Hz ppm Int.673.94 7.526 530 671.63 7.500 69 670.56 7.488 705 668.69 7.467 425 667.75 7.456 589 666.25 7.440 102 664.63 7.422 1000 662.13 7.394 81 660.94 7.380 282 654.06 7.304 259 650.19 7.260 973 648.19 7.238 277 647.31 7.228 511 646.44 7.218 459 644.56 7.197 721 642.38 7.173 72 641.06 7.158 533
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1H NMR 300 MHz C12 H8 S2 in CDCl3 thianthrene Parameter ppm Hz
D(A) 7.48 D(B) 7.23 J(A,A') 0.3 J(A,B) 7.9 J(A,B') 1.3 J(A',B) 1.3 J(A',B') 7.9 J(B,B') 7.4 SHRPLESS,N.E. ET AL. ORG.MAGN.RESON. 6, 115 (1974)
Hz ppm Int.2253.10 7.510 66 2252.57 7.509 73 2248.82 7.496 789 2245.47 7.485 788 2242.96 7.477 764 2239.61 7.465 998 2235.63 7.452 130 2177.37 7.258 130 2173.39 7.245 1000 2170.04 7.233 764 2167.53 7.225 789 2164.19 7.214 789 2160.44 7.201 72 2159.90 7.200 66
in CDCl3
KBr disc
nujol mull
