Pyrithione(1121-30-8) IR2
Product NamePyrithione
CAS1121-30-8
Molecular FormulaC5H5NOS
Molecular Weight127.16
InChIInChI=1S/C5H5NOS/c7-6-4-2-1-3-5(6)8/h1-4,7H
InChIKey YBBJKCMMCRQZMA-UHFFFAOYSA-N
SmilesC1(=S)N(O)C=CC=C1
400 MHz in CDCl3
90 MHz in CDCl3
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1H NMR 399.65 MHz C5H5NOS 0.038 g : 0.5 ml CDCl3 1-hydroxy-2(1H)-pyridinethione 
Assign. Shift(ppm)
A 12.1 B 8.100 C 7.673 D 7.293 E 6.804
Hz ppm Int.4864.32 12.168 651 3242.63 8.111 654 3242.08 8.110 698 3241.17 8.108 690 3240.62 8.106 621 3235.86 8.095 662 3235.31 8.093 709 3234.39 8.091 691 3233.84 8.089 621 3072.83 7.687 581 3072.28 7.685 599 3071.18 7.683 596 3070.63 7.681 552 3064.22 7.665 639 3063.67 7.664 655 3062.57 7.661 656 3062.02 7.660 612 2923.90 7.314 531 2922.44 7.311 553 2919.32 7.303 184 2916.76 7.296 620 2915.29 7.293 1000 2913.83 7.289 520 2908.15 7.275 511 2906.68 7.271 521 2727.54 6.823 460 2725.89 6.819 468 2720.58 6.806 686 2718.93 6.802 673 2713.61 6.788 424 2711.97 6.784 405
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1H NMR 89.56 MHz C5 H5 N O S 0.034 g : 0.5 ml CDCl3 1-hydroxy-2(1H)-pyridinethione Assign. Shift(ppm)
A 11. B 8.090 C 7.663 D 7.282 E 6.793
Hz ppm Int.740.33 8.267 30 739.65 8.259 32 739.31 8.255 33 738.96 8.252 34 738.11 8.242 35 737.77 8.238 36 737.34 8.233 40 736.66 8.226 40 735.97 8.218 44 735.38 8.212 43 733.75 8.193 47 728.71 8.137 619 727.51 8.124 628 721.96 8.062 690 720.76 8.048 686 716.32 7.999 30 692.40 7.732 480 690.86 7.714 515 683.85 7.636 784 682.23 7.618 824 676.93 7.559 65 675.82 7.547 52 665.73 7.434 30 660.52 7.376 529 658.98 7.358 568 656.08 7.326 67 653.34 7.295 997 651.81 7.278 1000 650.44 7.263 404 644.80 7.200 475 643.26 7.183 490 636.68 7.109 38 635.57 7.097 32 615.49 6.873 418 613.70 6.853 421 608.48 6.795 627 606.77 6.776 620 603.61 6.740 82 601.65 6.718 284 599.85 6.698 274
in DMSO-d6
KBr disc
nujol mull
