N1,N3-Bis(2-mercaptoethyl)-1,3-benzenedicarboxamide
C12H16N2O2S2
351994-94-0 Copyright (C) 2025 ACS
 18 18  0  0  0  0  0  0  0  0999 V2000
   10.6698    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0035    2.3101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6698    4.6201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3372    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6708    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0046    3.0801    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    2.3101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    4.6201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0801    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0023    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6687    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0023    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6687    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 13  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <cas.rn>
351994-94-0

> <cas.index.name>
1,3-Benzenedicarboxamide, N1,N3-bis(2-mercaptoethyl)-

> <molecular.formula>
C12H16N2O2S2

> <molecular.weight>
284.40

> <melting.point.experimental>
122-124 °C

> <boiling.point.predicted>
568.895±45.00 °C    Press: 760.00 Torr

> <density.predicted>
1.230±0.06 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
9.350±0.10    Most Acidic Temp: 25 °C

$$$$
