2-(4-Fluorophenyl)isothiazolo[5,4-b]pyridin-3(2H)-one
C12H7FN2OS
158093-65-3 Copyright (C) 2024 ACS
 17 19  0  0  0  0  0  0  0  0999 V2000
    4.6078    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1970    2.7104    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0370    2.7104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1320    3.9564    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1320    1.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    3.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    1.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336    4.2504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336    1.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5770    2.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3470    4.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3470    1.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8870    4.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8870    1.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6570    2.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <cas.rn>
158093-65-3

> <cas.index.name>
Isothiazolo[5,4-b]pyridin-3(2H)-one, 2-(4-fluorophenyl)-

> <molecular.formula>
C12H7FN2OS

> <molecular.weight>
246.26

> <melting.point.experimental>
188-190 °C

> <boiling.point.predicted>
434.319±51.00 °C    Press: 760.00 Torr

> <density.predicted>
1.473±0.06 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
1.313±0.20    Most Basic Temp: 25 °C

$$$$
