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3,5-Dimethylthio-2,6-diaminotoluene |
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ID: API-28822 CAS:104983-85-9 Supplier:APIchem SMILES:S(c1c(N)c(c(N)c(SC)c1)C)C ChemMol.com FORMULA: C9H14N2S2
MASS: 214.3509
EXACT MASS: 214.0598405
INTERATOMIC DISTANCES
S 1 S 2 N 3 N 4 C 5 C 6
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S 1 0.0000
S 2 3.4641 0.0000
N 3 4.0000 2.0000 0.0000
N 4 2.0000 4.0000 3.4641 0.0000
C 5 2.6457 2.6457 1.7320 1.7321 0.0000
C 6 3.0000 1.7320 1.0000 2.6458 1.0000 0.0000
C 7 1.7320 2.9999 2.6457 1.0001 1.0000 1.7320
C 8 1.0000 2.6457 3.0000 1.7321 1.7320 2.0000
C 9 2.6457 1.0000 1.7320 3.0000 1.7320 1.0000
C 10 1.7320 1.7320 2.6457 2.6458 2.0000 1.7320
C 11 3.4641 3.4641 2.0000 2.0000 1.0001 1.7321
C 12 1.0000 3.6055 4.5826 3.0000 3.4641 3.6055
C 13 3.6056 1.0001 3.0000 4.5826 3.4641 2.6458
H 14 1.8397 1.8397 3.1408 3.1409 2.6200 2.2901
H 15 3.8121 3.1995 1.4956 2.5558 1.1766 1.5201
H 16 4.0130 4.0130 2.3716 2.3716 1.6200 2.2901
H 17 3.1995 3.8121 2.5558 1.4956 1.1767 2.1115
H 18 4.3433 1.7732 0.6200 4.0130 2.2900 1.4158
H 19 4.3433 2.6200 0.6201 3.5191 1.8397 1.4158
H 20 1.7733 4.3433 4.0131 0.6200 2.2901 3.1408
H 21 2.6200 4.3433 3.5192 0.6200 1.8397 2.8292
H 22 1.1766 4.2047 5.0675 3.0634 3.8121 4.0750
H 23 1.6200 3.8242 5.0104 3.6201 4.0130 4.0601
H 24 1.1766 3.0148 4.1339 3.0634 3.1995 3.1879
H 25 3.0148 1.1766 3.0634 4.1340 3.1995 2.5121
H 26 3.8242 1.6200 3.6200 5.0105 4.0130 3.2380
H 27 4.2047 1.1767 3.0634 5.0676 3.8121 2.9083
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 1.0000 0.0000
C 9 2.0000 1.7320 0.0000
C 10 1.7320 1.0000 1.0000 0.0000
C 11 1.7321 2.6458 2.6458 3.0000 0.0000
C 12 2.6457 1.7320 3.0000 2.0000 4.3589 0.0000
C 13 3.6055 3.0000 1.7321 2.0000 4.3590 3.4641
H 14 2.2901 1.4158 1.4158 0.6201 3.6201 1.7733
H 15 2.1114 2.9083 2.5121 3.0634 0.6200 4.6403
H 16 2.2901 3.2380 3.2380 3.6200 0.6200 4.9340
H 17 1.5201 2.5121 2.9083 3.0634 0.6200 4.1517
H 18 3.1407 3.3533 1.8397 2.8292 2.6200 4.8212
H 19 2.8292 3.3533 2.2901 3.1408 1.7732 5.0104
H 20 1.4158 1.8397 3.3533 2.8292 2.6200 2.7431
H 21 1.4158 2.2901 3.3533 3.1408 1.7732 3.6200
H 22 2.9083 2.1114 3.5505 2.5558 4.6403 0.6200
H 23 3.2380 2.2901 3.3533 2.3716 4.9341 0.6201
H 24 2.5121 1.5200 2.4825 1.4956 4.1517 0.6200
H 25 3.1879 2.4825 1.5201 1.4956 4.1518 2.8442
H 26 4.0601 3.3533 2.2901 2.3716 4.9340 3.5192
H 27 4.0750 3.5505 2.1115 2.5558 4.6403 4.0841
C 13 H 14 H 15 H 16 H 17 H 18
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C 13 0.0000
H 14 1.7732 0.0000
H 15 4.1518 3.6728 0.0000
H 16 4.9340 4.2400 0.8768 0.0000
H 17 4.6403 3.6728 1.2399 0.8768 0.0000
H 18 2.7431 3.2380 2.1060 2.9788 3.1721 0.0000
H 19 3.6201 3.6740 1.1752 2.0000 2.3825 1.0739
H 20 4.8213 3.2380 3.1721 2.9788 2.1060 4.5380
H 21 5.0105 3.6740 2.3825 2.0000 1.1752 4.1077
H 22 4.0841 2.3825 4.9832 5.1842 4.3589 5.3469
H 23 3.5191 2.0000 5.1843 5.5189 4.7520 5.1927
H 24 2.8442 1.1752 4.3589 4.7520 4.0302 4.3206
H 25 0.6200 1.1752 4.0302 4.7520 4.3590 2.9282
H 26 0.6200 2.0000 4.7520 5.5188 5.1843 3.3533
H 27 0.6200 2.3825 4.3590 5.1843 4.9833 2.6914
H 19 H 20 H 21 H 22 H 23 H 24
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H 19 0.0000
H 20 4.1077 0.0000
H 21 3.4641 1.0739 0.0000
H 22 5.4575 2.6913 3.6727 0.0000
H 23 5.4752 3.3533 4.2400 0.8769 0.0000
H 24 4.6037 2.9283 3.6727 1.2399 0.8768 0.0000
H 25 3.6728 4.3207 4.6037 3.4641 2.9109 2.2242
H 26 4.2400 5.1928 5.4752 4.1309 3.4641 2.9109
H 27 3.6728 5.3470 5.4575 4.7041 4.1309 3.4641
H 25 H 26 H 27
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H 25 0.0000
H 26 0.8768 0.0000
H 27 1.2399 0.8768 0.0000
ATOMIC CHARGES
S 1 -0.1267255623
S 2 -0.1267255623
N 3 -0.3568627310
N 4 -0.3568627310
C 5 -0.0070656206
C 6 0.0428897522
C 7 0.0428897522
C 8 0.0296510345
C 9 0.0296510345
C 10 -0.0313451876
C 11 -0.0361552801
C 12 -0.0133989331
C 13 -0.0133989331
H 14 0.0640664383
H 15 0.0278695097
H 16 0.0278695097
H 17 0.0278695097
H 18 0.1423610309
H 19 0.1423610309
H 20 0.1423610309
H 21 0.1423610309
H 22 0.0343899795
H 23 0.0343899795
H 24 0.0343899795
H 25 0.0343899795
H 26 0.0343899795
H 27 0.0343899795
BOND ANGLES
12 1 8 C3 S3 Car 120.001
1 8 10 S3 Car Car 120.001
8 1 12 Car S3 C3 120.001
1 12 22 S3 C3 HC 89.999
1 12 23 S3 C3 HC 179.974
1 12 24 S3 C3 HC 90.001
13 2 9 C3 S3 Car 120.001
2 9 10 S3 Car Car 120.001
9 2 13 Car S3 C3 120.001
2 13 25 S3 C3 HC 89.996
2 13 26 S3 C3 HC 179.974
2 13 27 S3 C3 HC 90.004
18 3 6 HC Npl Car 120.002
3 6 9 Npl Car Car 120.001
19 3 6 HC Npl Car 119.997
3 6 9 Npl Car Car 120.001
6 3 18 Car Npl HC 120.002
19 3 18 HC Npl HC 120.001
6 3 19 Car Npl HC 119.997
18 3 19 HC Npl HC 120.001
20 4 7 HC Npl Car 119.998
4 7 8 Npl Car Car 120.001
21 4 7 HC Npl Car 120.000
4 7 8 Npl Car Car 120.001
7 4 20 Car Npl HC 119.998
21 4 20 HC Npl HC 120.002
7 4 21 Car Npl HC 120.000
20 4 21 HC Npl HC 120.002
7 5 6 Car Car Car 120.001
5 6 9 Car Car Car 119.999
11 5 6 C3 Car Car 120.001
5 6 9 Car Car Car 119.999
6 5 7 Car Car Car 120.001
5 7 8 Car Car Car 120.001
11 5 7 C3 Car Car 119.998
5 7 8 Car Car Car 120.001
6 5 11 Car Car C3 120.001
5 11 15 Car C3 HC 89.996
5 11 16 Car C3 HC 179.974
5 11 17 Car C3 HC 90.004
7 5 11 Car Car C3 119.998
5 11 15 Car C3 HC 89.996
5 11 16 Car C3 HC 179.974
5 11 17 Car C3 HC 90.004
16 11 15 HC C3 HC 90.000
17 11 15 HC C3 HC 179.974
15 11 16 HC C3 HC 90.000
17 11 16 HC C3 HC 90.000
15 11 17 HC C3 HC 179.974
16 11 17 HC C3 HC 90.000
23 12 22 HC C3 HC 90.005
24 12 22 HC C3 HC 179.974
22 12 23 HC C3 HC 90.005
24 12 23 HC C3 HC 89.995
22 12 24 HC C3 HC 179.974
23 12 24 HC C3 HC 89.995
26 13 25 HC C3 HC 90.000
27 13 25 HC C3 HC 179.974
25 13 26 HC C3 HC 90.000
27 13 26 HC C3 HC 90.000
25 13 27 HC C3 HC 179.974
26 13 27 HC C3 HC 90.000
TORSION ANGLES
12 1 8 7 179.974
12 1 8 10 0.026
8 1 12 22 179.974
8 1 12 23 0.026
8 1 12 24 0.026
13 2 9 6 179.974
13 2 9 10 0.026
9 2 13 25 0.026
9 2 13 26 0.026
9 2 13 27 179.974
18 3 6 5 179.974
18 3 6 9 0.026
19 3 6 5 0.026
19 3 6 9 179.974
20 4 7 5 179.974
20 4 7 8 0.026
21 4 7 5 0.026
21 4 7 8 179.974
7 5 6 3 179.974
7 5 6 9 0.026
11 5 6 3 0.026
11 5 6 9 179.974
6 5 7 4 179.974
6 5 7 8 0.026
11 5 7 4 0.026
11 5 7 8 179.974
6 5 11 15 0.026
6 5 11 16 0.026
6 5 11 17 179.974
7 5 11 15 179.974
7 5 11 16 179.974
7 5 11 17 0.026
3 6 9 2 0.026
3 6 9 10 179.974
5 6 9 2 179.974
5 6 9 10 0.026
4 7 8 1 0.026
4 7 8 10 179.974
5 7 8 1 179.974
5 7 8 10 0.026
1 8 10 9 179.974
1 8 10 14 0.026
7 8 10 9 0.026
7 8 10 14 179.974
2 9 10 8 179.974
2 9 10 14 0.026
6 9 10 8 0.026
6 9 10 14 179.974
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