S-(N,N-DIMETHYLTHIOCARBAMOYL)THIOGLYCOLIC ACID(4007-01-6) IR2

Product NameS-(N,N-DIMETHYLTHIOCARBAMOYL)THIOGLYCOLIC ACID

CAS 4007-01-6

Molecular FormulaC5H9NO2S2

Molecular Weight179.26

InChIInChI=1S/C5H9NO2S2/c1-6(2)5(9)10-3-4(7)8/h3H2,1-2H3,(H,7,8)

InChIKey FYGUGMCPHDSCLF-UHFFFAOYSA-N

SmilesC(O)(=O)CSC(N(C)C)=S

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Mass

MS-IW-9732          
((N,N-dimethylthiocarbamoyl)thio)acetic acid
C5H9NO2S2           (Mass of molecular ion:    179)

   Source Temperature: 150 °C
   Sample Temperature: 110 °C
   Direct, 75 eV

      15.0       2.2
      18.0       2.4
      28.0       1.9
      42.0       9.6
      43.0       2.0
      44.0      17.6
      45.0       4.6
      46.0       1.5
      47.0       3.8
      56.0       2.1
      59.0       1.6
      60.0       1.0
      61.0       1.0
      72.0       4.5
      73.0       7.4
      74.0       5.2
      76.0       2.1
      77.0       4.7
      88.0     100.0
      89.0       5.3
      90.0       4.8
     120.0       3.6
     179.0      32.0
     180.0       2.4
     181.0       3.1

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₅ H₉ N O₂ S₂	0.040 g : 0.5 ml DMSO-d₆
((N,N-dimethylthiocarbamoyl)thio)acetic acid

    Assign.     Shift(ppm)

      A            12.7
      B             4.091
      C     *1      3.453
      D     *1      3.381

     Hz     ppm     Int.

   5090.01  12.737     45
   1635.31   4.092    947
   1380.16   3.454   1000
   1351.40   3.382    979

in DMSO-d6

KBr disc

nujol mull

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