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3-(2-Thienyl)benzaldehyde |
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ID: API-28974 CAS:103668-99-1 Supplier:APIchem SMILES:s1c(c2cc(ccc2)C=O)ccc1 ChemMol.com FORMULA: C11H8OS
MASS: 188.2456
EXACT MASS: 188.0295859
INTERATOMIC DISTANCES
S 1 O 2 C 3 C 4 C 5 C 6
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S 1 0.0000
O 2 5.2445 0.0000
C 3 1.7820 3.4641 0.0000
C 4 1.0000 4.3589 1.0000 0.0000
C 5 2.6767 2.6458 1.0000 1.7320 0.0000
C 6 2.0886 3.6056 1.0000 1.7320 1.7320 0.0000
C 7 3.5129 1.7321 1.7320 2.6457 1.0000 2.0000
C 8 1.6180 4.6797 1.7820 1.0000 2.0886 2.6767
C 9 3.0883 3.0000 1.7320 2.6457 2.0000 1.0000
C 10 3.6779 2.0000 2.0000 3.0000 1.7320 1.7320
C 11 1.6180 5.6742 2.5876 1.6180 3.0608 3.3317
C 12 0.9999 5.9716 2.5876 1.6180 3.3317 3.0608
C 13 4.3965 1.0000 2.6458 3.4641 1.7321 3.0000
H 14 2.8379 2.8292 1.4158 1.8397 0.6201 2.2901
H 15 1.8744 4.2101 1.4158 1.8397 2.2901 0.6201
H 16 2.2160 4.4088 1.9763 1.4537 1.9696 2.9537
H 17 3.4493 3.3533 2.2901 3.1408 2.6200 1.4158
H 18 4.2849 1.7733 2.6200 3.6200 2.2901 2.2901
H 19 2.2159 6.1024 3.1609 2.2159 3.5404 3.9406
H 20 1.4537 6.5748 3.1609 2.2159 3.9406 3.5404
H 21 4.4964 1.4158 2.8292 3.5192 1.8397 3.3533
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 3.0883 0.0000
C 9 1.7320 3.5129 0.0000
C 10 1.0000 3.6779 1.0000 0.0000
C 11 4.0553 0.9999 4.2636 4.5663 0.0000
C 12 4.2636 1.6180 4.0553 4.5663 1.0000 0.0000
C 13 1.0001 3.7046 2.6458 1.7321 4.7031 5.0580
H 14 1.4158 1.8744 2.6200 2.2901 2.8743 3.3268
H 15 2.6200 2.8379 1.4158 2.2901 3.3268 2.8743
H 16 2.9448 0.6200 3.6765 3.6729 1.4537 2.2160
H 17 2.2901 4.0544 0.6201 1.4158 4.7469 4.4416
H 18 1.4158 4.2849 1.4158 0.6200 5.1830 5.1830
H 19 4.5404 1.4537 4.8590 5.1140 0.6200 1.4537
H 20 4.8590 2.2159 4.5404 5.1140 1.4537 0.6200
H 21 1.4158 3.5883 3.1408 2.2901 4.5839 5.0547
C 13 H 14 H 15 H 16 H 17 H 18
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C 13 0.0000
H 14 1.8397 0.0000
H 15 3.6201 2.8060 0.0000
H 16 3.4125 1.5862 3.2196 0.0000
H 17 3.1409 3.2401 1.6200 4.2578 0.0000
H 18 1.8397 2.8059 2.8059 4.2528 1.6200 0.0000
H 19 5.1145 3.2750 3.9467 1.7288 5.3542 5.7260
H 20 5.6699 3.9467 3.2750 2.7973 4.8802 5.7260
H 21 0.6200 1.7320 3.9666 3.2066 3.6740 2.4522
H 19 H 20 H 21
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H 19 0.0000
H 20 1.7288 0.0000
H 21 4.9345 5.6741 0.0000
ATOMIC CHARGES
S 1 -0.0966659893
O 2 -0.2956997216
C 3 -0.0106553377
C 4 0.0193353798
C 5 -0.0433167036
C 6 -0.0534946198
C 7 0.0147691771
C 8 -0.0469463082
C 9 -0.0605161914
C 10 -0.0515027569
C 11 -0.0541395648
C 12 -0.0237365047
C 13 0.1502168574
H 14 0.0630612344
H 15 0.0623777898
H 16 0.0628951112
H 17 0.0617951580
H 18 0.0624411624
H 19 0.0623029581
H 20 0.0693407420
H 21 0.1081381277
BOND ANGLES
12 1 4 Car S2 Car 108.001
1 4 8 S2 Car Car 107.997
4 1 12 Car S2 Car 108.001
1 12 20 S2 Car HC 126.002
5 3 4 Car Car Car 120.001
3 4 8 Car Car Car 126.001
6 3 4 Car Car Car 120.001
3 4 8 Car Car Car 126.001
4 3 5 Car Car Car 120.001
3 5 7 Car Car Car 120.001
3 5 14 Car Car HC 120.002
6 3 5 Car Car Car 119.999
3 5 7 Car Car Car 120.001
3 5 14 Car Car HC 120.002
4 3 6 Car Car Car 120.001
3 6 9 Car Car Car 120.001
3 6 15 Car Car HC 120.002
5 3 6 Car Car Car 119.999
3 6 9 Car Car Car 120.001
3 6 15 Car Car HC 120.002
14 5 7 HC Car Car 119.997
5 7 10 Car Car Car 120.001
5 7 13 Car Car C2 119.998
7 5 14 Car Car HC 119.997
15 6 9 HC Car Car 119.997
6 9 10 Car Car Car 120.001
6 9 17 Car Car HC 119.997
9 6 15 Car Car HC 119.997
13 7 10 C2 Car Car 120.001
7 10 18 Car Car HC 120.001
10 7 13 Car Car C2 120.001
7 13 21 Car C2 HC 120.000
16 8 11 HC Car Car 126.000
8 11 12 Car Car Car 108.000
8 11 19 Car Car HC 126.002
11 8 16 Car Car HC 126.000
17 9 10 HC Car Car 120.002
9 10 18 Car Car HC 120.001
10 9 17 Car Car HC 120.002
19 11 12 HC Car Car 125.997
11 12 20 Car Car HC 125.997
12 11 19 Car Car HC 125.997
TORSION ANGLES
12 1 4 3 179.974
12 1 4 8 0.026
4 1 12 11 0.026
4 1 12 20 179.974
5 3 4 1 179.974
5 3 4 8 0.026
6 3 4 1 0.026
6 3 4 8 179.974
4 3 5 7 179.974
4 3 5 14 0.026
6 3 5 7 0.026
6 3 5 14 179.974
4 3 6 9 179.974
4 3 6 15 0.026
5 3 6 9 0.026
5 3 6 15 179.974
1 4 8 11 0.026
1 4 8 16 179.974
3 4 8 11 179.974
3 4 8 16 0.026
3 5 7 10 0.026
3 5 7 13 179.974
14 5 7 10 179.974
14 5 7 13 0.026
3 6 9 10 0.026
3 6 9 17 179.974
15 6 9 10 179.974
15 6 9 17 0.026
5 7 10 9 0.026
5 7 10 18 179.974
13 7 10 9 179.974
13 7 10 18 0.026
5 7 13 2 179.974
5 7 13 21 0.026
10 7 13 2 0.026
10 7 13 21 179.974
4 8 11 12 0.026
4 8 11 19 179.974
16 8 11 12 179.974
16 8 11 19 0.026
6 9 10 7 0.026
6 9 10 18 179.974
17 9 10 7 179.974
17 9 10 18 0.026
8 11 12 1 0.026
8 11 12 20 179.974
19 11 12 1 179.974
19 11 12 20 0.026
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