THIONALIDE(93-42-5) IR2

Product NameTHIONALIDE

CAS 93-42-5

Molecular FormulaC12H11NOS

Molecular Weight217.29

InChIInChI=1S/C12H11NOS/c14-12(8-15)13-11-6-5-9-3-1-2-4-10(9)7-11/h1-7,15H,8H2,(H,13,14)

InChIKey SGMHGVVTMOGJMX-UHFFFAOYSA-N

SmilesC(NC1=CC=C2C(=C1)C=CC=C2)(=O)CS

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Mass

MS-IW-3866          
2-mercapto-N-(2-naphthyl)acetamide
C12H11NOS           (Mass of molecular ion:    217)

   Source Temperature: 140 °C
   Sample Temperature: 120 °C
   Direct, 75 eV

      39.0       1.6
      45.0       1.3
      47.0       6.3
      50.0       1.1
      51.0       1.7
      62.0       1.4
      63.0       3.5
      65.0       1.7
      74.0       1.0
      75.0       1.7
      77.0       2.0
      88.0       1.4
      89.0       3.3
     101.0       1.1
     113.0       2.0
     114.0       3.6
     115.0      29.6
     116.0       6.7
     126.0       2.3
     127.0       9.4
     128.0       2.6
     129.0       1.1
     140.0       3.7
     141.0       3.2
     142.0      11.7
     143.0     100.0
     144.0      14.8
     145.0       1.0
     156.0       2.0
     169.0       6.7
     170.0       4.0
     173.0       3.2
     174.0       6.3
     175.0       1.2
     184.0       4.3
     185.0       2.0
     217.0      72.7
     218.0      10.5
     219.0       4.1

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₂ H₁₁ N O S	0.040 g : 0.5 ml CDCl₃
2-mercapto-N-(2-naphthyl)acetamide

    Assign.     Shift(ppm)

      A             8.76
      B             8.185
      C             7.76
      D             7.75
      E             7.474
      F     *1      7.43
      G     *1      7.39
      J             3.379
      K             2.038
     
     J(J,K)=9.2HZ

     Hz     ppm     Int.

   3501.59   8.762    122
   3272.22   8.188    320
   3270.26   8.183    331
   3104.61   7.769    492
   3101.68   7.761    222
   3101.07   7.760    234
   3100.59   7.759    232
   3099.61   7.756    257
   3095.95   7.747    582
   3092.16   7.738    283
   3091.80   7.737    289
   3086.79   7.724     34
   2992.43   7.488    238
   2990.36   7.483    240
   2983.64   7.466    222
   2981.45   7.461    225
   2979.49   7.456    121
   2978.03   7.452    123
   2972.66   7.439    225
   2971.44   7.436    215
   2970.09   7.432    117
   2967.41   7.426     47
   2964.84   7.419    228
   2963.13   7.415    377
   2961.55   7.411    252
   2959.59   7.406     64
   2956.30   7.398    141
   2954.96   7.394    214
   2953.74   7.391    226
   2948.24   7.378    109
   2946.90   7.374     98
   1355.47   3.392    938
   1346.31   3.369   1000
    823.73   2.062    319
    814.58   2.039    612
    805.42   2.016    291

in CDCl3

KBr disc

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