N-Acetylcysteine ethyl ester
C7H13NO3S
59587-09-6 Copyright (C) 2024 ACS
 12 11  0  0  1  0  0  0  0  0999 V2000
    2.6674    3.8500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0011    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674    2.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    3.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    6.1600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336    6.1600    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    3.8500    0.0000 C   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
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
M  END
> <cas.rn>
59587-09-6

> <cas.index.name>
L-Cysteine, N-acetyl-, ethyl ester

> <molecular.formula>
C7H13NO3S

> <molecular.weight>
191.25

> <melting.point.experimental>
44.1-44.5 °C

> <boiling.point.predicted>
337.565±32.00 °C    Press: 760.00 Torr

> <density.predicted>
1.139±0.06 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
9.173±0.10    Most Acidic Temp: 25 °C

$$$$
