5,5′-Dithiobis[isothiazole]
C6H4N2S4
1450644-28-6 Copyright (C) 2024 ACS
 12 13  0  0  0  0  0  0  0  0999 V2000
    3.7711    1.8517    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1048    2.6218    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374    2.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0304    1.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2763    4.1533    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    4.4735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4384    1.8517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5995    0.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8454    2.4781    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1058    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8758    1.3337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <cas.rn>
1450644-28-6

> <cas.index.name>
Isothiazole, 5,5′-dithiobis-

> <molecular.formula>
C6H4N2S4

> <molecular.weight>
232.37

> <boiling.point.predicted>
209.154±40.00 °C    Press: 760.00 Torr

> <density.predicted>
1.609±0.10 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
-1.747±0.26    Most Basic Temp: 25 °C

$$$$
