|
2-Methyl-4-mercaptobenzonitrile |
|
|
|
ID: 6816 CAS:110888-21-6 Supplier:SYNCHEM OHG SMILES:c1c(cc(c(c1)C#N)C)S FORMULA: C8H7NS
MASS: 149.2129
EXACT MASS: 149.0299202
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 C 6
------------------------------------------------------------------
C 1 0.0000
C 2 0.8273 0.0000
C 3 1.4309 0.8255 0.0000
C 4 1.6520 1.4312 0.8271 0.0000
C 5 1.4273 1.6525 1.4341 0.8306 0.0000
C 6 0.8229 1.4305 1.6530 1.4327 0.8241 0.0000
S 7 1.4312 0.8250 1.4296 2.1853 2.4776 2.1836
C 8 2.4769 2.1853 1.4315 0.8250 1.4346 2.1864
C 9 2.1808 2.4775 2.1880 1.4340 0.8250 1.4283
N 10 2.9744 3.3039 2.9807 2.1878 1.6514 2.1843
S 7 C 8 C 9 N 10
--------------------------------------------
S 7 0.0000
C 8 2.8611 0.0000
C 9 3.3026 1.6572 0.0000
N 10 4.1289 2.1896 0.8264 0.0000
ATOMIC CHARGES
C 1 0.0076396220
C 2 0.0354093889
C 3 0.0033797101
C 4 -0.0117118468
C 5 0.0645195686
C 6 0.0104851410
S 7 -0.0507230269
C 8 0.0317469907
C 9 0.1000950989
N 10 -0.1908406465
BOND ANGLES
6 5 9 Car Car C1 120.020
5 9 10 Car C1 N1 179.848
3 2 7 Car Car S3 120.029
8 4 5 C3 Car Car 120.105
4 5 9 Car Car C1 120.024
4 5 6 Car Car Car 119.956
5 4 8 Car Car C3 120.105
7 2 3 S3 Car Car 120.029
2 3 4 Car Car Car 120.006
9 5 6 C1 Car Car 120.020
5 6 1 Car Car Car 120.129
TORSION ANGLES
5 6 1 2 0.026
4 5 9 10 0.026
6 5 9 10 179.974
6 1 2 7 179.974
6 1 2 3 0.026
2 3 4 5 0.026
2 3 4 8 179.974
3 4 5 9 179.974
3 4 5 6 0.026
8 4 5 9 0.026
8 4 5 6 179.974
1 2 3 4 0.026
7 2 3 4 179.974
9 5 6 1 179.974
4 5 6 1 0.026
|