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2-Acetyl-3-amino-5-phenylthiophene |
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ID: API-28885 CAS:105707-24-2 Supplier:APIchem SMILES:s1c(c2ccccc2)cc(N)c1C(=O)C ChemMol.com FORMULA: C12H11NOS
MASS: 217.2868
EXACT MASS: 217.0561350
INTERATOMIC DISTANCES
S 1 O 2 N 3 C 4 C 5 C 6
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S 1 0.0000
O 2 2.6767 0.0000
N 3 2.5876 1.9908 0.0000
C 4 1.0000 3.3317 2.5877 0.0000
C 5 1.7820 4.3155 3.5202 1.0000 0.0000
C 6 1.6180 2.0886 1.0001 1.6180 2.5876 0.0000
C 7 0.9999 1.7321 1.7821 1.6180 2.5876 1.0000
C 8 1.6180 3.0608 1.7820 1.0000 1.7820 0.9999
C 9 2.0886 4.7650 4.3155 1.7320 1.0000 3.3317
C 10 2.6767 5.0064 3.8543 1.7320 1.0000 3.0608
C 11 1.7820 1.0000 2.1756 2.5877 3.5202 1.7821
C 12 3.0883 5.7644 5.2268 2.6457 1.7320 4.2636
C 13 3.5129 5.9655 4.8530 2.6457 1.7320 4.0553
C 14 3.6779 6.2983 5.4574 3.0000 2.0000 4.5663
C 15 2.0885 1.7321 3.1718 3.0608 3.8542 2.6767
H 16 2.2160 3.5404 1.9763 1.4537 1.9763 1.4537
H 17 1.8744 4.5096 4.3268 1.8397 1.4158 3.3268
H 18 2.8379 4.9151 3.5519 1.8397 1.4158 2.8743
H 19 3.4493 6.1142 5.7278 3.1408 2.2901 4.7469
H 20 4.0544 6.4191 5.1675 3.1408 2.2901 4.4416
H 21 3.0317 2.5782 0.6200 2.8491 3.6992 1.4158
H 22 2.8491 1.5558 0.6200 3.0317 4.0025 1.4158
H 23 4.2849 6.9150 6.0662 3.6200 2.6200 5.1830
H 24 1.5937 2.1115 3.1879 2.5916 3.3121 2.5190
H 25 2.4702 2.2901 3.7905 3.4684 4.1698 3.2622
H 26 2.6368 1.5201 3.2752 3.5762 4.4169 2.9585
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 1.6180 0.0000
C 9 3.0608 2.6767 0.0000
C 10 3.3317 2.0886 1.7320 0.0000
C 11 1.0001 2.5876 3.8543 4.3155 0.0000
C 12 4.0553 3.5129 1.0000 2.0000 4.8530 0.0000
C 13 4.2636 3.0883 2.0000 1.0000 5.2268 1.7320
C 14 4.5663 3.6779 1.7320 1.7320 5.4574 1.0000
C 15 1.7320 3.3317 3.9359 4.7650 1.0000 4.8968
H 16 2.2160 0.6200 2.9537 1.9696 3.1610 3.6765
H 17 2.8743 2.8379 0.6201 2.2901 3.5519 1.4158
H 18 3.3268 1.8744 2.2901 0.6201 4.3268 2.6200
H 19 4.4416 4.0544 1.4158 2.6200 5.1675 0.6201
H 20 4.7469 3.4493 2.6200 1.4158 5.7278 2.2901
H 21 2.3267 1.9172 4.5737 3.8749 2.7930 5.4300
H 22 1.9172 2.3267 4.7309 4.4144 2.0051 5.6754
H 23 5.1830 4.2849 2.2901 2.2901 6.0662 1.4158
H 24 1.5200 3.0114 3.3320 4.2533 1.1766 4.2843
H 25 2.2901 3.8517 4.1099 5.1225 1.6200 5.0247
H 26 2.1115 3.7284 4.5442 5.2998 1.1765 5.5109
C 13 C 14 C 15 H 16 H 17 H 18
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C 13 0.0000
C 14 1.0000 0.0000
C 15 5.5849 5.6416 0.0000
H 16 2.9448 3.6729 3.9407 0.0000
H 17 2.6200 2.2901 3.4999 3.2196 0.0000
H 18 1.4158 2.2901 4.8923 1.5862 2.8060 0.0000
H 19 2.2901 1.4158 5.0988 4.2578 1.6200 3.2401
H 20 0.6201 1.4158 6.1387 3.2062 3.2401 1.6200
H 21 4.8560 5.5512 3.7869 1.9115 4.6603 3.4862
H 22 5.4144 5.9730 2.9941 2.5803 4.6751 4.1433
H 23 1.4158 0.6200 6.2221 4.2528 2.8059 2.8059
H 24 5.0343 5.0474 0.6200 3.6311 2.8830 4.4310
H 25 5.8819 5.8396 0.6200 4.4684 3.6092 5.3078
H 26 6.1488 6.2409 0.6200 4.3177 4.1177 5.3856
H 19 H 20 H 21 H 22 H 23 H 24
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H 19 0.0000
H 20 2.8060 0.0000
H 21 5.9662 5.1020 0.0000
H 22 6.1465 5.7524 1.0739 0.0000
H 23 1.6200 1.6200 6.1442 6.5875 0.0000
H 24 4.4791 5.6022 3.7793 3.1302 5.6212 0.0000
H 25 5.1541 6.4584 4.4045 3.6103 6.3958 0.8768
H 26 5.7185 6.6896 3.8945 2.9832 6.8264 1.2400
H 25 H 26
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H 25 0.0000
H 26 0.8768 0.0000
ATOMIC CHARGES
S 1 -0.0834975010
O 2 -0.2917424794
N 3 -0.3569903429
C 4 0.0217942068
C 5 -0.0112296018
C 6 0.0429225070
C 7 0.0754174305
C 8 -0.0255241947
C 9 -0.0535314705
C 10 -0.0535314705
C 11 0.1684196123
C 12 -0.0611685963
C 13 -0.0611685963
C 14 -0.0617222092
C 15 -0.0008220061
H 16 0.0647522852
H 17 0.0623773475
H 18 0.0623773475
H 19 0.0617762680
H 20 0.0617762680
H 21 0.1423545544
H 22 0.1423545544
H 23 0.0617585871
H 24 0.0309491666
H 25 0.0309491666
H 26 0.0309491666
BOND ANGLES
7 1 4 Car S2 Car 108.001
1 4 5 S2 Car Car 126.001
1 4 8 S2 Car Car 107.997
4 1 7 Car S2 Car 108.001
1 7 11 S2 Car C2 126.002
21 3 6 HC Npl Car 119.999
3 6 7 Npl Car Car 125.998
3 6 8 Npl Car Car 126.002
22 3 6 HC Npl Car 120.000
3 6 7 Npl Car Car 125.998
3 6 8 Npl Car Car 126.002
6 3 21 Car Npl HC 119.999
22 3 21 HC Npl HC 120.001
6 3 22 Car Npl HC 120.000
21 3 22 HC Npl HC 120.001
8 4 5 Car Car Car 126.001
4 5 9 Car Car Car 120.001
4 5 10 Car Car Car 120.001
5 4 8 Car Car Car 126.001
4 8 16 Car Car HC 125.999
10 5 9 Car Car Car 119.999
5 9 12 Car Car Car 120.001
5 9 17 Car Car HC 120.002
9 5 10 Car Car Car 119.999
5 10 13 Car Car Car 120.001
5 10 18 Car Car HC 120.002
8 6 7 Car Car Car 108.000
6 7 11 Car Car C2 125.998
7 6 8 Car Car Car 108.000
6 8 16 Car Car HC 126.000
17 9 12 HC Car Car 119.997
9 12 14 Car Car Car 120.001
9 12 19 Car Car HC 119.997
12 9 17 Car Car HC 119.997
18 10 13 HC Car Car 119.997
10 13 14 Car Car Car 120.001
10 13 20 Car Car HC 119.997
13 10 18 Car Car HC 119.997
19 12 14 HC Car Car 120.002
12 14 23 Car Car HC 120.001
14 12 19 Car Car HC 120.002
20 13 14 HC Car Car 120.002
13 14 23 Car Car HC 120.001
14 13 20 Car Car HC 120.002
25 15 24 HC C3 HC 90.000
26 15 24 HC C3 HC 179.974
24 15 25 HC C3 HC 90.000
26 15 25 HC C3 HC 90.000
24 15 26 HC C3 HC 179.974
25 15 26 HC C3 HC 90.000
TORSION ANGLES
7 1 4 5 179.974
7 1 4 8 0.026
4 1 7 6 0.026
4 1 7 11 179.974
21 3 6 7 179.974
21 3 6 8 0.026
22 3 6 7 0.026
22 3 6 8 179.974
1 4 5 9 0.026
1 4 5 10 179.974
8 4 5 9 179.974
8 4 5 10 0.026
1 4 8 6 0.026
1 4 8 16 179.974
5 4 8 6 179.974
5 4 8 16 0.026
4 5 9 12 179.974
4 5 9 17 0.026
10 5 9 12 0.026
10 5 9 17 179.974
4 5 10 13 179.974
4 5 10 18 0.026
9 5 10 13 0.026
9 5 10 18 179.974
3 6 7 1 179.974
3 6 7 11 0.026
8 6 7 1 0.026
8 6 7 11 179.974
3 6 8 4 179.974
3 6 8 16 0.026
7 6 8 4 0.026
7 6 8 16 179.974
1 7 11 2 179.974
1 7 11 15 0.026
6 7 11 2 0.026
6 7 11 15 179.974
5 9 12 14 0.026
5 9 12 19 179.974
17 9 12 14 179.974
17 9 12 19 0.026
5 10 13 14 0.026
5 10 13 20 179.974
18 10 13 14 179.974
18 10 13 20 0.026
2 11 15 24 179.974
2 11 15 25 0.026
2 11 15 26 0.026
7 11 15 24 0.026
7 11 15 25 179.974
7 11 15 26 179.974
9 12 14 13 0.026
9 12 14 23 179.974
19 12 14 13 179.974
19 12 14 23 0.026
10 13 14 12 0.026
10 13 14 23 179.974
20 13 14 12 179.974
20 13 14 23 0.026
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