4,5-BIS(BENZOYLTHIO)-1,3-DITHIOLE-2-THIONE(68494-08-6) IR2
Product Name4,5-BIS(BENZOYLTHIO)-1,3-DITHIOLE-2-THIONE
CAS68494-08-6
Molecular FormulaC17H10O2S5
Molecular Weight406.59
InChIInChI=1S/C17H10O2S5/c18-13(11-7-3-1-4-8-11)21-15-16(24-17(20)23-15)22-14(19)12-9-5-2-6-10-12/h1-10H
InChIKey YQZPSSPUVUGQQS-UHFFFAOYSA-N
SmilesC1(SC(=S)SC=1SC(=O)C1C=CC=CC=1)SC(=O)C1C=CC=CC=1
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MassMS-NW-7003 4,5-bis(benzoylthio)-1,3-dithiole-2-thione C17H10O2S5 (Mass of molecular ion: 406)
Source Temperature: 200 °C Sample Temperature: 140 °C Direct, 75 eV
17.0 1.4 18.0 5.6 50.0 2.1 51.0 8.2 76.0 3.8 77.0 32.7 78.0 2.5 105.0 100.0 106.0 8.4 406.0 4.3 407.0 1.0 408.0 1.1
90 MHz in CDCl3
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1H NMR 89.56 MHz C17 H10 O2 S5 0.040 g : 0.5 ml CDCl3 4,5-bis(benzoylthio)-1,3-dithiole-2-thione 
Assign. Shift(ppm)
A 7.94 B 7.67 C 7.51
Hz ppm Int.718.88 8.027 87 716.31 7.999 540 714.88 7.983 665 713.13 7.963 349 710.63 7.935 289 708.50 7.911 880 706.63 7.891 893 701.88 7.837 64 695.94 7.771 83 694.38 7.754 134 692.81 7.736 116 691.25 7.719 97 690.06 7.706 63 689.63 7.701 70 686.81 7.669 375 684.13 7.639 196 682.00 7.616 424 680.31 7.597 690 678.06 7.572 892 677.38 7.564 1000 675.94 7.548 442 672.75 7.512 361 671.63 7.500 393 670.19 7.484 776 668.00 7.459 205 666.38 7.441 116 665.31 7.429 170 663.75 7.412 250 661.38 7.385 185
KBr disc
nujol mull
