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Dimethylisopropyldihydro-1,3,5-dithiazine |
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ID: API-28801 CAS:104691-41-0 Supplier:APIchem SMILES:S1C(=NC(SC1C)C)C(C)C ChemMol.com FORMULA: C8H15NS2
MASS: 189.3414
EXACT MASS: 189.0645915
INTERATOMIC DISTANCES
S 1 S 2 N 3 C 4 C 5 C 6
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S 1 0.0000
S 2 1.7320 0.0000
N 3 1.7321 1.7321 0.0000
C 4 1.7321 3.0000 1.7320 0.0000
C 5 1.0001 2.0000 1.0000 1.0000 0.0000
C 6 1.0000 1.0000 2.0000 2.6458 1.7321 0.0000
C 7 2.0000 1.0000 1.0001 2.6458 1.7321 1.7320
C 8 2.6458 3.6055 2.0000 1.0000 1.7320 3.4641
C 9 2.0000 3.6056 2.6457 1.0000 1.7320 3.0000
C 10 1.7320 1.7320 3.0000 3.4641 2.6458 1.0000
C 11 3.0000 1.7320 1.7321 3.4641 2.6458 2.6457
H 12 1.8397 2.7431 1.2346 0.6200 0.8743 2.6009
H 13 0.8743 1.6200 2.3716 2.6009 1.8397 0.6200
H 14 2.3716 0.8743 1.6200 3.2380 2.2901 1.8397
H 15 2.5121 3.1879 1.4955 1.1766 1.5200 3.1995
H 16 3.2380 4.0601 2.3715 1.6199 2.2900 4.0130
H 17 2.9083 4.0750 2.5557 1.1766 2.1114 3.8121
H 18 2.5559 4.0751 2.9083 1.1766 2.1114 3.5505
H 19 2.3716 4.0601 3.2380 1.6200 2.2901 3.3533
H 20 1.4956 3.1879 2.5121 1.1766 1.5200 2.4825
H 21 1.5200 2.1114 3.0634 3.1995 2.5121 1.1766
H 22 2.2901 2.2901 3.6201 4.0131 3.2380 1.6200
H 23 2.1114 1.5200 3.0634 3.8121 2.9083 1.1766
H 24 3.0634 1.5200 2.1115 3.8121 2.9083 2.5121
H 25 3.6200 2.2901 2.2901 4.0131 3.2380 3.2380
H 26 3.0634 2.1114 1.5201 3.1995 2.5121 2.9083
C 7 C 8 C 9 C 10 C 11 H 12
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C 7 0.0000
C 8 3.0000 0.0000
C 9 3.4641 1.7320 0.0000
C 10 2.6457 4.3589 3.6055 0.0000
C 11 1.0000 3.6056 4.3589 3.4641 0.0000
H 12 2.2146 0.8743 1.6200 3.5191 2.9436 0.0000
H 13 2.2901 3.5191 2.7431 0.8743 3.2380 2.7014
H 14 0.6200 3.6200 4.0130 2.6008 0.8743 2.8292
H 15 2.4825 0.6200 2.1114 4.1517 3.0148 0.6949
H 16 3.3533 0.6200 2.2900 4.9339 3.8242 1.4157
H 17 3.5505 0.6200 1.5200 4.6402 4.2047 1.3470
H 18 3.8121 1.5200 0.6200 4.2047 4.6403 1.7346
H 19 4.0131 2.2901 0.6200 3.8242 4.9340 2.2400
H 20 3.1995 2.1114 0.6200 3.0148 4.1517 1.7346
H 21 2.9083 4.1517 3.1879 0.6200 3.8121 3.3596
H 22 3.2380 4.9340 4.0602 0.6201 4.0130 4.1078
H 23 2.5121 4.6402 4.0750 0.6200 3.1995 3.7750
H 24 1.1766 4.0751 4.6403 3.1995 0.6200 3.3462
H 25 1.6200 4.0601 4.9340 4.0130 0.6200 3.4641
H 26 1.1766 3.1879 4.1517 3.8121 0.6200 2.6270
H 13 H 14 H 15 H 16 H 17 H 18
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H 13 0.0000
H 14 2.4522 0.0000
H 15 3.3596 3.0986 0.0000
H 16 4.1077 3.9665 0.8768 0.0000
H 17 3.7750 4.1684 1.2399 0.8768 0.0000
H 18 3.3363 4.3935 2.0379 1.9721 1.1121 0.0000
H 19 3.0000 4.5380 2.7145 2.8059 1.9721 0.8768
H 20 2.1650 3.6980 2.3520 2.7144 2.0379 1.2400
H 21 0.6949 2.9813 4.0301 4.7519 4.3589 3.8024
H 22 1.4158 3.1408 4.7520 5.5188 5.1843 4.6723
H 23 1.3470 2.3258 4.3589 5.1842 4.9832 4.6551
H 24 3.1297 0.6950 3.5087 4.3470 4.6551 4.9833
H 25 3.8390 1.4158 3.4508 4.2100 4.6723 5.1843
H 26 3.4558 1.3470 2.5761 3.3349 3.8024 4.3589
H 19 H 20 H 21 H 22 H 23 H 24
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H 19 0.0000
H 20 0.8768 0.0000
H 21 3.3349 2.5761 0.0000
H 22 4.2101 3.4508 0.8769 0.0000
H 23 4.3470 3.5086 1.2399 0.8768 0.0000
H 24 5.1843 4.3589 3.6267 3.6980 2.8441 0.0000
H 25 5.5189 4.7520 4.3934 4.5380 3.6980 0.8768
H 26 4.7520 4.0302 4.0840 4.3935 3.6267 1.2400
H 25 H 26
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H 25 0.0000
H 26 0.8768 0.0000
ATOMIC CHARGES
S 1 -0.0963478868
S 2 -0.1202641393
N 3 -0.2675094251
C 4 0.0014487211
C 5 0.0735189163
C 6 0.0558016965
C 7 0.0952848714
C 8 -0.0567438687
C 9 -0.0567438687
C 10 -0.0436469713
C 11 -0.0332115929
H 12 0.0363554329
H 13 0.0526731046
H 14 0.0657192729
H 15 0.0236075303
H 16 0.0236075303
H 17 0.0236075303
H 18 0.0236075303
H 19 0.0236075303
H 20 0.0236075303
H 21 0.0248395422
H 22 0.0248395422
H 23 0.0248395422
H 24 0.0258339764
H 25 0.0258339764
H 26 0.0258339764
BOND ANGLES
6 1 5 C3 S3 C2 120.001
5 1 6 C2 S3 C3 120.001
1 6 10 S3 C3 C3 119.999
1 6 13 S3 C3 HC 59.999
7 2 6 C3 S3 C3 120.001
2 6 10 S3 C3 C3 120.001
2 6 13 S3 C3 HC 179.974
6 2 7 C3 S3 C3 120.001
2 7 11 S3 C3 C3 120.001
2 7 14 S3 C3 HC 60.002
7 3 5 C3 N2 C2 119.998
5 3 7 C2 N2 C3 119.998
3 7 11 N2 C3 C3 119.998
3 7 14 N2 C3 HC 179.974
8 4 5 C3 C3 C2 119.999
9 4 5 C3 C3 C2 120.001
12 4 5 HC C3 C2 59.999
5 4 8 C2 C3 C3 119.999
4 8 15 C3 C3 HC 89.999
4 8 16 C3 C3 HC 179.974
4 8 17 C3 C3 HC 90.001
9 4 8 C3 C3 C3 120.001
4 8 15 C3 C3 HC 89.999
4 8 16 C3 C3 HC 179.974
4 8 17 C3 C3 HC 90.001
12 4 8 HC C3 C3 59.999
4 8 15 C3 C3 HC 89.999
4 8 16 C3 C3 HC 179.974
4 8 17 C3 C3 HC 90.001
5 4 9 C2 C3 C3 120.001
4 9 18 C3 C3 HC 90.000
4 9 19 C3 C3 HC 179.974
4 9 20 C3 C3 HC 90.000
8 4 9 C3 C3 C3 120.001
4 9 18 C3 C3 HC 90.000
4 9 19 C3 C3 HC 179.974
4 9 20 C3 C3 HC 90.000
12 4 9 HC C3 C3 179.974
4 9 18 C3 C3 HC 90.000
4 9 19 C3 C3 HC 179.974
4 9 20 C3 C3 HC 90.000
5 4 12 C2 C3 HC 59.999
8 4 12 C3 C3 HC 59.999
9 4 12 C3 C3 HC 179.974
13 6 10 HC C3 C3 59.999
6 10 21 C3 C3 HC 89.999
6 10 22 C3 C3 HC 179.974
6 10 23 C3 C3 HC 90.001
10 6 13 C3 C3 HC 59.999
14 7 11 HC C3 C3 59.998
7 11 24 C3 C3 HC 90.000
7 11 25 C3 C3 HC 179.974
7 11 26 C3 C3 HC 90.000
11 7 14 C3 C3 HC 59.998
16 8 15 HC C3 HC 90.000
17 8 15 HC C3 HC 179.974
15 8 16 HC C3 HC 90.000
17 8 16 HC C3 HC 90.000
15 8 17 HC C3 HC 179.974
16 8 17 HC C3 HC 90.000
19 9 18 HC C3 HC 90.000
20 9 18 HC C3 HC 179.974
18 9 19 HC C3 HC 90.000
20 9 19 HC C3 HC 90.000
18 9 20 HC C3 HC 179.974
19 9 20 HC C3 HC 90.000
22 10 21 HC C3 HC 90.005
23 10 21 HC C3 HC 179.974
21 10 22 HC C3 HC 90.005
23 10 22 HC C3 HC 89.995
21 10 23 HC C3 HC 179.974
22 10 23 HC C3 HC 89.995
25 11 24 HC C3 HC 90.000
26 11 24 HC C3 HC 179.974
24 11 25 HC C3 HC 90.000
26 11 25 HC C3 HC 90.000
24 11 26 HC C3 HC 179.974
25 11 26 HC C3 HC 90.000
TORSION ANGLES
6 1 5 3 0.026
6 1 5 4 179.974
5 1 6 2 0.026
5 1 6 10 179.974
5 1 6 13 179.974
7 2 6 1 0.026
7 2 6 10 179.974
7 2 6 13 180.000
6 2 7 3 0.026
6 2 7 11 179.974
6 2 7 14 179.974
7 3 5 1 0.026
7 3 5 4 179.974
5 3 7 2 0.026
5 3 7 11 179.974
5 3 7 14 179.974
8 4 5 1 179.974
8 4 5 3 0.026
9 4 5 1 0.026
9 4 5 3 179.974
12 4 5 1 179.974
12 4 5 3 0.026
5 4 8 15 0.026
5 4 8 16 0.026
5 4 8 17 179.974
9 4 8 15 179.974
9 4 8 16 179.974
9 4 8 17 0.026
12 4 8 15 0.026
12 4 8 16 0.026
12 4 8 17 179.974
5 4 9 18 179.974
5 4 9 19 180.000
5 4 9 20 0.026
8 4 9 18 0.026
8 4 9 19 180.000
8 4 9 20 179.974
12 4 9 18 180.000
12 4 9 19 180.000
12 4 9 20 180.000
1 6 10 21 0.026
1 6 10 22 179.974
1 6 10 23 179.974
2 6 10 21 179.974
2 6 10 22 0.026
2 6 10 23 0.026
13 6 10 21 0.026
13 6 10 22 179.974
13 6 10 23 179.974
2 7 11 24 0.026
2 7 11 25 180.000
2 7 11 26 179.974
3 7 11 24 179.974
3 7 11 25 180.000
3 7 11 26 0.026
14 7 11 24 0.026
14 7 11 25 180.000
14 7 11 26 179.974
CHIRAL ATOMS
C 6 is chiral: counterclockwise
C 7 is chiral: counterclockwise
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