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5-Heptyl-1,3,4-oxadiazole-2(3H)-thione |
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ID: API-33347 CAS:66473-10-7 Supplier:APIchem SMILES:S=c1oc(n[nH]1)CCCCCCC ChemMol.com FORMULA: C9H16N2OS
MASS: 200.3011
EXACT MASS: 200.0983341
INTERATOMIC DISTANCES
S 1 O 2 N 3 N 4 C 5 C 6
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S 1 0.0000
O 2 1.7821 0.0000
N 3 2.5876 1.6180 0.0000
N 4 1.7820 1.6181 1.0000 0.0000
C 5 4.8529 3.0882 3.5128 4.2636 0.0000
C 6 5.3865 3.7046 4.3965 5.0580 1.0000 0.0000
C 7 3.8542 2.0885 2.6767 3.3317 1.0000 1.7321
C 8 6.3805 4.6797 5.2445 5.9717 1.7321 1.0000
C 9 3.5202 1.7820 1.7820 2.5877 1.7320 2.6457
C 10 7.0125 5.3932 6.1233 6.7872 2.6458 1.7321
C 11 2.5876 1.0000 1.0000 1.6181 2.6457 3.4641
C 12 7.9919 6.3452 6.9764 7.6905 3.4642 2.6458
C 13 1.0000 1.0000 1.6180 1.0000 4.0553 4.7031
H 14 5.4477 3.6736 3.9512 4.7633 0.6200 1.0812
H 15 4.8127 3.0311 3.1646 4.0032 0.6199 1.5967
H 16 4.8416 3.2124 4.0756 4.6503 1.0812 0.6200
H 17 5.5980 4.0010 4.8569 5.4471 1.5968 0.6200
H 18 3.2652 1.5290 2.4138 2.9195 1.5967 2.1829
H 19 3.9745 2.2946 3.1692 3.7158 1.0813 1.4156
H 20 6.9439 5.2190 5.6707 6.4461 2.1829 1.5967
H 21 6.2402 4.4909 4.8783 5.6680 1.4156 1.0812
H 22 4.1399 2.3986 2.2510 3.1347 1.4155 2.4059
H 23 3.6583 2.0508 1.4934 2.4337 2.1828 3.1512
H 24 6.4977 4.9296 5.7789 6.3819 2.4060 1.4156
H 25 7.2717 5.7229 6.5677 7.1788 3.1513 2.1829
H 26 8.1318 6.5471 7.2992 7.9605 3.8122 2.9083
H 27 8.6015 6.9423 7.5235 8.2618 4.0131 3.2380
H 28 7.8982 6.1990 6.6955 7.4624 3.1996 2.5121
H 29 1.9763 2.2160 1.4537 0.6200 4.8590 5.6699
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 2.6458 0.0000
C 9 1.0000 3.4641 0.0000
C 10 3.4642 1.0001 4.3589 0.0000
C 11 1.7320 4.3589 1.0000 5.1962 0.0000
C 12 4.3590 1.7321 5.1962 1.0000 6.0828 0.0000
C 13 3.0608 5.6742 2.5876 6.3930 1.6180 7.3449
H 14 1.5967 1.4156 2.1828 2.4060 3.1511 3.1022
H 15 1.0813 2.1828 1.4156 3.1512 2.4059 3.8917
H 16 1.4156 1.5967 2.4059 2.1829 3.1021 3.1512
H 17 2.1829 1.0813 3.1512 1.4156 3.8917 2.4059
H 18 0.6200 3.1513 1.0813 3.8918 1.4155 4.8282
H 19 0.6200 2.4060 1.5968 3.1022 2.1828 4.0507
H 20 3.1513 0.6200 3.8917 1.0813 4.8281 1.4156
H 21 2.4059 0.6199 3.1021 1.5968 4.0506 2.1829
H 22 1.0813 3.1021 0.6200 4.0507 1.5967 4.8211
H 23 1.5967 3.8917 0.6199 4.8282 1.0812 5.6148
H 24 3.1022 1.0813 4.0507 0.6200 4.8211 1.5967
H 25 3.8918 1.5968 4.8282 0.6200 5.6148 1.0813
H 26 4.6403 2.1115 5.5323 1.1766 6.3722 0.6200
H 27 4.9341 2.2901 5.7415 1.6200 6.6486 0.6200
H 28 4.1518 1.5201 4.9156 1.1766 5.8449 0.6200
H 29 3.9407 6.5749 3.1610 7.4005 2.2160 8.2975
C 13 H 14 H 15 H 16 H 17 H 18
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C 13 0.0000
H 14 4.6240 0.0000
H 15 3.9388 0.7970 0.0000
H 16 4.2116 1.4515 1.6888 0.0000
H 17 4.9985 1.6889 2.2063 0.7971 0.0000
H 18 2.5233 2.2064 1.6889 1.7321 2.5292 0.0000
H 19 3.2945 1.6889 1.4516 0.9350 1.7321 0.7971
H 20 6.2058 1.7321 2.5291 2.2064 1.6889 3.6918
H 21 5.4666 0.9350 1.7320 1.6888 1.4515 2.9753
H 22 3.2017 1.7320 0.9350 2.3121 2.9753 1.4516
H 23 2.6728 2.5291 1.7321 2.9752 3.6918 1.6888
H 24 5.9252 2.3122 2.9753 1.7321 0.9350 3.4642
H 25 6.7169 2.9754 3.6918 2.5291 1.7321 4.2612
H 26 7.5454 3.5240 4.2935 3.3355 2.5475 5.0577
H 27 7.9410 3.6064 4.4026 3.7599 3.0231 5.4202
H 28 7.1924 2.7564 3.5532 3.0828 2.4200 4.6702
H 29 1.4537 5.3433 4.5721 5.2688 6.0654 3.5386
H 19 H 20 H 21 H 22 H 23 H 24
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H 19 0.0000
H 20 2.9753 0.0000
H 21 2.3121 0.7971 0.0000
H 22 1.6889 3.4641 2.6670 0.0000
H 23 2.2063 4.2612 3.4641 0.7971 0.0000
H 24 2.6671 1.4516 1.6889 3.8190 4.5665 0.0000
H 25 3.4642 1.6889 2.2064 4.5665 5.3283 0.7971
H 26 4.2642 1.9301 2.6420 5.2069 5.9907 1.6343
H 27 4.6497 1.8778 2.6727 5.3371 6.1339 2.2128
H 28 3.9246 1.0255 1.8217 4.4881 5.2851 1.7880
H 29 4.3346 7.0392 6.2563 3.6813 2.9437 6.9999
H 25 H 26 H 27 H 28 H 29
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H 25 0.0000
H 26 0.8924 0.0000
H 27 1.6309 0.8768 0.0000
H 28 1.5201 1.2400 0.8768 0.0000
H 29 7.7967 8.5747 8.8647 8.0585 0.0000
ATOMIC CHARGES
S 1 0.0106724259
O 2 -0.4164555488
N 3 -0.1369196626
N 4 -0.2371086201
C 5 -0.0526133167
C 6 -0.0530540655
C 7 -0.0446183812
C 8 -0.0533057522
C 9 0.0255000955
C 10 -0.0559109597
C 11 0.2159708647
C 12 -0.0652762791
C 13 0.2638349482
H 14 0.0265396065
H 15 0.0265396065
H 16 0.0265284681
H 17 0.0265284681
H 18 0.0269863479
H 19 0.0269863479
H 20 0.0265200495
H 21 0.0265200495
H 22 0.0360146469
H 23 0.0360146469
H 24 0.0262646413
H 25 0.0262646413
H 26 0.0229775121
H 27 0.0229775121
H 28 0.0229775121
H 29 0.1926441948
BOND ANGLES
13 2 11 Car O2 Car 107.998
11 2 13 Car O2 Car 107.998
11 3 4 Car Nar Nar 108.003
3 4 13 Nar Nar Car 107.997
3 4 29 Nar Nar HC 126.001
4 3 11 Nar Nar Car 108.003
29 4 13 HC Nar Car 126.001
13 4 29 Car Nar HC 126.001
7 5 6 C3 C3 C3 120.002
5 6 8 C3 C3 C3 120.002
5 6 16 C3 C3 HC 79.997
5 6 17 C3 C3 HC 159.997
14 5 6 HC C3 C3 79.997
5 6 8 C3 C3 C3 120.002
5 6 16 C3 C3 HC 79.997
5 6 17 C3 C3 HC 159.997
15 5 6 HC C3 C3 159.990
5 6 8 C3 C3 C3 120.002
5 6 16 C3 C3 HC 79.997
5 6 17 C3 C3 HC 159.997
6 5 7 C3 C3 C3 120.002
5 7 9 C3 C3 C3 119.994
5 7 18 C3 C3 HC 160.001
5 7 19 C3 C3 HC 80.001
14 5 7 HC C3 C3 160.001
5 7 9 C3 C3 C3 119.994
5 7 18 C3 C3 HC 160.001
5 7 19 C3 C3 HC 80.001
15 5 7 HC C3 C3 80.008
5 7 9 C3 C3 C3 119.994
5 7 18 C3 C3 HC 160.001
5 7 19 C3 C3 HC 80.001
6 5 14 C3 C3 HC 79.997
7 5 14 C3 C3 HC 160.001
15 5 14 HC C3 HC 79.994
6 5 15 C3 C3 HC 159.990
7 5 15 C3 C3 HC 80.008
14 5 15 HC C3 HC 79.994
16 6 8 HC C3 C3 160.001
6 8 10 C3 C3 C3 119.997
6 8 20 C3 C3 HC 160.001
6 8 21 C3 C3 HC 79.995
17 6 8 HC C3 C3 80.001
6 8 10 C3 C3 C3 119.997
6 8 20 C3 C3 HC 160.001
6 8 21 C3 C3 HC 79.995
8 6 16 C3 C3 HC 160.001
17 6 16 HC C3 HC 80.000
8 6 17 C3 C3 HC 80.001
16 6 17 HC C3 HC 80.000
18 7 9 HC C3 C3 80.004
7 9 11 C3 C3 Car 119.994
7 9 22 C3 C3 HC 80.004
7 9 23 C3 C3 HC 160.011
19 7 9 HC C3 C3 160.004
7 9 11 C3 C3 Car 119.994
7 9 22 C3 C3 HC 80.004
7 9 23 C3 C3 HC 160.011
9 7 18 C3 C3 HC 80.004
19 7 18 HC C3 HC 80.000
9 7 19 C3 C3 HC 160.004
18 7 19 HC C3 HC 80.000
20 8 10 HC C3 C3 80.002
8 10 12 C3 C3 C3 119.997
8 10 24 C3 C3 HC 80.002
8 10 25 C3 C3 HC 160.002
21 8 10 HC C3 C3 160.009
8 10 12 C3 C3 C3 119.997
8 10 24 C3 C3 HC 80.002
8 10 25 C3 C3 HC 160.002
10 8 20 C3 C3 HC 80.002
21 8 20 HC C3 HC 80.007
10 8 21 C3 C3 HC 160.009
20 8 21 HC C3 HC 80.007
22 9 11 HC C3 Car 160.001
23 9 11 HC C3 Car 79.995
11 9 22 Car C3 HC 160.001
23 9 22 HC C3 HC 80.007
11 9 23 Car C3 HC 79.995
22 9 23 HC C3 HC 80.007
24 10 12 HC C3 C3 160.001
10 12 26 C3 C3 HC 89.996
10 12 27 C3 C3 HC 179.974
10 12 28 C3 C3 HC 90.004
25 10 12 HC C3 C3 80.001
10 12 26 C3 C3 HC 89.996
10 12 27 C3 C3 HC 179.974
10 12 28 C3 C3 HC 90.004
12 10 24 C3 C3 HC 160.001
25 10 24 HC C3 HC 80.000
12 10 25 C3 C3 HC 80.001
24 10 25 HC C3 HC 80.000
27 12 26 HC C3 HC 90.000
28 12 26 HC C3 HC 179.974
26 12 27 HC C3 HC 90.000
28 12 27 HC C3 HC 90.000
26 12 28 HC C3 HC 179.974
27 12 28 HC C3 HC 90.000
TORSION ANGLES
13 2 11 3 0.026
13 2 11 9 179.974
11 2 13 1 179.974
11 2 13 4 0.026
11 3 4 13 0.026
11 3 4 29 179.974
4 3 11 2 0.026
4 3 11 9 179.974
3 4 13 1 179.974
3 4 13 2 0.026
29 4 13 1 0.026
29 4 13 2 179.974
7 5 6 8 179.974
7 5 6 16 0.026
7 5 6 17 0.026
14 5 6 8 0.026
14 5 6 16 179.974
14 5 6 17 179.974
15 5 6 8 0.026
15 5 6 16 179.974
15 5 6 17 179.974
6 5 7 9 179.974
6 5 7 18 0.026
6 5 7 19 0.026
14 5 7 9 0.026
14 5 7 18 179.974
14 5 7 19 179.974
15 5 7 9 0.026
15 5 7 18 179.974
15 5 7 19 179.974
5 6 8 10 179.974
5 6 8 20 0.026
5 6 8 21 0.026
16 6 8 10 0.026
16 6 8 20 179.974
16 6 8 21 179.974
17 6 8 10 0.026
17 6 8 20 179.974
17 6 8 21 179.974
5 7 9 11 179.974
5 7 9 22 0.026
5 7 9 23 0.026
18 7 9 11 0.026
18 7 9 22 179.974
18 7 9 23 179.974
19 7 9 11 0.026
19 7 9 22 179.974
19 7 9 23 179.974
6 8 10 12 179.974
6 8 10 24 0.026
6 8 10 25 0.026
20 8 10 12 0.026
20 8 10 24 179.974
20 8 10 25 179.974
21 8 10 12 0.026
21 8 10 24 179.974
21 8 10 25 179.974
7 9 11 2 0.026
7 9 11 3 179.974
22 9 11 2 179.974
22 9 11 3 0.026
23 9 11 2 179.974
23 9 11 3 0.026
8 10 12 26 179.974
8 10 12 27 179.974
8 10 12 28 0.026
24 10 12 26 0.026
24 10 12 27 0.026
24 10 12 28 179.974
25 10 12 26 0.026
25 10 12 27 0.026
25 10 12 28 179.974
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