Thiorphan
C12H15NO3S
76721-89-6 Copyright (C) 2023 ACS
  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS  17 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 4.6201 4.0012 0.0 0
M  V30 2 C 5.3901 2.6675 0.0 0
M  V30 3 C 6.9302 2.6675 0.0 0
M  V30 4 C 4.6201 1.3338 0.0 0
M  V30 5 N 7.7002 4.0012 0.0 0
M  V30 6 O 7.7002 1.3338 0.0 0
M  V30 7 S 5.3901 0.0000 0.0 0
M  V30 8 C 9.2402 4.0012 0.0 0
M  V30 9 C 10.0102 5.3348 0.0 0
M  V30 10 O 9.2402 6.6687 0.0 0
M  V30 11 O 11.5503 5.3348 0.0 0
M  V30 12 C 3.0801 4.0012 0.0 0
M  V30 13 C 2.3101 2.6675 0.0 0
M  V30 14 C 2.3101 5.3348 0.0 0
M  V30 15 C 0.7700 2.6675 0.0 0
M  V30 16 C 0.7700 5.3348 0.0 0
M  V30 17 C 0.0000 4.0012 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 12
M  V30 3 1 2 3
M  V30 4 1 2 4
M  V30 5 1 3 5
M  V30 6 2 3 6
M  V30 7 1 4 7
M  V30 8 1 5 8
M  V30 9 1 8 9
M  V30 10 1 9 10
M  V30 11 2 9 11
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 2 15 17
M  V30 17 1 16 17
M  V30 END BOND
M  V30 END CTAB
M  END
> <cas.rn>
76721-89-6

> <cas.index.name>
Glycine, N-[2-(mercaptomethyl)-1-oxo-3-phenylpropyl]-

> <molecular.formula>
C12H15NO3S

> <molecular.weight>
253.32

> <boiling.point.predicted>
524.0±50.0 °C    Press: 760 Torr

> <density.predicted>
1.246±0.06 g/cm3    Temp: 20 °C; Press: 760 Torr

> <pka.predicted>
3.48±0.10    Most Acidic Temp: 25 °C

$$$$
