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4-Methyl-2-mercaptobenzothiazole |
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ID: API-45470 CAS:2268-77-1 Supplier:APIchem SMILES:s1c2c([nH]c1=S)c(ccc2)C ChemMol.com FORMULA: C8H7NS2
MASS: 181.2779
EXACT MASS: 181.0019912
INTERATOMIC DISTANCES
S 1 S 2 N 3 C 4 C 5 C 6
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S 1 0.0000
S 2 1.7763 0.0000
N 3 1.6094 1.7763 0.0000
C 4 1.6117 2.5788 0.9941 0.0000
C 5 2.5576 3.5401 1.8228 1.0000 0.0000
C 6 0.9941 2.5788 1.6117 1.0000 1.7320 0.0000
C 7 2.9792 4.2911 2.6956 1.7320 1.0000 2.0000
C 8 1.8228 3.5401 2.5576 1.7320 2.0000 1.0000
C 9 3.3393 3.9411 2.1710 1.7320 1.0000 2.6457
C 10 2.6956 4.2911 2.9792 2.0000 1.7320 1.7320
C 11 0.9940 1.0000 0.9940 1.6095 2.5962 1.6095
H 12 2.2072 1.9694 0.6201 1.4479 2.0433 2.2101
H 13 3.5979 4.8667 3.2152 2.2900 1.4157 2.6199
H 14 1.9872 3.7625 3.0271 2.2901 2.6200 1.4158
H 15 3.0476 3.4213 1.6883 1.5200 1.1766 2.5121
H 16 3.8747 4.2891 2.5651 2.2901 1.6200 3.2380
H 17 3.7125 4.4864 2.7101 2.1114 1.1766 2.9083
H 18 3.2152 4.8667 3.5979 2.6199 2.2900 2.2900
C 7 C 8 C 9 C 10 C 11 H 12
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C 7 0.0000
C 8 1.7320 0.0000
C 9 1.7320 3.0000 0.0000
C 10 1.0000 1.0000 2.6457 0.0000
C 11 3.3000 2.5962 3.1210 3.3000 0.0000
H 12 3.0069 3.1227 2.0945 3.4394 1.4479 0.0000
H 13 0.6200 2.2900 1.8396 1.4158 3.8842 3.4575
H 14 2.2901 0.6200 3.6200 1.4158 2.8922 3.6200
H 15 2.1114 3.0634 0.6200 2.9083 2.6747 1.5116
H 16 2.2901 3.6200 0.6200 3.2380 3.5503 2.3500
H 17 1.5200 3.0634 0.6200 2.5121 3.6188 2.6939
H 18 1.4158 1.4157 3.1407 0.6200 3.8842 4.0585
H 13 H 14 H 15 H 16 H 17 H 18
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H 13 0.0000
H 14 2.8059 0.0000
H 15 2.3470 3.6727 0.0000
H 16 2.2900 4.2400 0.8768 0.0000
H 17 1.4244 3.6727 1.2400 0.8768 0.0000
H 18 1.6200 1.6199 3.4624 3.7058 2.9170 0.0000
ATOMIC CHARGES
S 1 -0.0621154984
S 2 -0.0249687952
N 3 -0.3426367770
C 4 0.0572682388
C 5 -0.0260274004
C 6 0.0381633533
C 7 -0.0568265060
C 8 -0.0459243576
C 9 -0.0377319634
C 10 -0.0603326608
C 11 0.1239572199
H 12 0.1669084326
H 13 0.0620845110
H 14 0.0629279465
H 15 0.0278177314
H 16 0.0278177314
H 17 0.0278177314
H 18 0.0618010623
BOND ANGLES
11 1 6 Car S2 Car 108.103
1 6 8 S2 Car Car 132.151
6 1 11 Car S2 Car 108.103
11 3 4 Car Nar Car 108.103
3 4 5 Nar Car Car 132.151
3 4 6 Nar Car Car 107.848
12 3 4 HC Nar Car 125.944
3 4 5 Nar Car Car 132.151
3 4 6 Nar Car Car 107.848
4 3 11 Car Nar Car 108.103
12 3 11 HC Nar Car 125.953
4 3 12 Car Nar HC 125.944
11 3 12 Car Nar HC 125.953
6 4 5 Car Car Car 120.001
4 5 7 Car Car Car 119.999
4 5 9 Car Car C3 120.001
5 4 6 Car Car Car 120.001
4 6 8 Car Car Car 120.001
9 5 7 C3 Car Car 120.001
5 7 10 Car Car Car 120.001
5 7 13 Car Car HC 119.998
7 5 9 Car Car C3 120.001
5 9 15 Car C3 HC 90.000
5 9 16 Car C3 HC 179.974
5 9 17 Car C3 HC 90.000
13 7 10 HC Car Car 120.002
7 10 18 Car Car HC 120.002
10 7 13 Car Car HC 120.002
14 8 10 HC Car Car 120.001
8 10 18 Car Car HC 119.998
10 8 14 Car Car HC 120.001
16 9 15 HC C3 HC 90.000
17 9 15 HC C3 HC 179.974
15 9 16 HC C3 HC 90.000
17 9 16 HC C3 HC 90.000
15 9 17 HC C3 HC 179.974
16 9 17 HC C3 HC 90.000
TORSION ANGLES
11 1 6 4 0.026
11 1 6 8 179.974
6 1 11 2 179.974
6 1 11 3 0.026
11 3 4 5 179.974
11 3 4 6 0.026
12 3 4 5 0.026
12 3 4 6 179.974
4 3 11 1 0.026
4 3 11 2 179.974
12 3 11 1 179.974
12 3 11 2 0.026
3 4 5 7 179.974
3 4 5 9 0.026
6 4 5 7 0.026
6 4 5 9 179.974
3 4 6 1 0.026
3 4 6 8 179.974
5 4 6 1 179.974
5 4 6 8 0.026
4 5 7 10 0.026
4 5 7 13 179.974
9 5 7 10 179.974
9 5 7 13 0.026
4 5 9 15 0.026
4 5 9 16 180.000
4 5 9 17 179.974
7 5 9 15 179.974
7 5 9 16 180.000
7 5 9 17 0.026
1 6 8 10 179.974
1 6 8 14 0.026
4 6 8 10 0.026
4 6 8 14 179.974
5 7 10 8 0.026
5 7 10 18 179.974
13 7 10 8 179.974
13 7 10 18 0.026
6 8 10 7 0.026
6 8 10 18 179.974
14 8 10 7 179.974
14 8 10 18 0.026
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