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4-tert-Butylthiophenol |
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ID: API-45657 CAS:2396-68-1 Supplier:APIchem SMILES:Sc1ccc(C(C)(C)C)cc1 ChemMol.com FORMULA: C10H14S
MASS: 166.2832
EXACT MASS: 166.0816214
INTERATOMIC DISTANCES
S 1 C 2 C 3 C 4 C 5 C 6
------------------------------------------------------------------
S 1 0.0000
C 2 4.0000 0.0000
C 3 3.0000 1.0000 0.0000
C 4 5.0000 1.0000 2.0000 0.0000
C 5 4.1231 1.0000 1.4142 1.4142 0.0000
C 6 4.1231 1.0000 1.4142 1.4142 2.0000 0.0000
C 7 2.6457 1.7320 1.0000 2.6457 2.3942 1.5060
C 8 2.6457 1.7320 1.0000 2.6457 1.5060 2.3942
C 9 1.7320 2.6457 1.7320 3.6055 3.1196 2.5036
C 10 1.7320 2.6457 1.7320 3.6055 2.5036 3.1196
C 11 1.0000 3.0000 2.0000 4.0000 3.1623 3.1623
H 12 5.0383 1.1766 2.0939 0.6200 1.0698 1.9038
H 13 5.6200 1.6200 2.6200 0.6200 1.9038 1.9038
H 14 3.5248 1.1766 1.0698 1.9038 0.6200 2.0939
H 15 4.3156 1.6200 1.9038 1.9038 0.6200 2.6200
H 16 4.7270 1.1766 1.9038 1.0698 0.6200 2.0939
H 17 4.7270 1.1766 1.9038 1.0698 2.0939 0.6200
H 18 4.3156 1.6200 1.9038 1.9038 2.6200 0.6200
H 19 3.5248 1.1766 1.0698 1.9038 2.0939 0.6200
H 20 5.0383 1.1766 2.0939 0.6200 1.9038 1.0698
H 21 3.1408 1.8397 1.4158 2.6009 2.6815 1.2564
H 22 3.1408 1.8397 1.4158 2.6009 1.2564 2.6815
H 23 1.8397 3.1408 2.2901 4.0601 3.6974 2.8388
H 24 1.8397 3.1408 2.2901 4.0601 2.8388 3.6974
H 25 0.6200 4.3433 3.3533 5.3371 4.5758 4.3348
C 7 C 8 C 9 C 10 C 11 H 12
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C 7 0.0000
C 8 1.7320 0.0000
C 9 1.0000 2.0000 0.0000
C 10 2.0000 1.0000 1.7320 0.0000
C 11 1.7320 1.7320 1.0000 1.0000 0.0000
H 12 2.9083 2.5121 3.8024 3.5086 4.0478 0.0000
H 13 3.2380 3.2380 4.2100 4.2100 4.6200 0.8768
H 14 2.0631 0.8901 2.6488 1.8848 2.5815 1.6640
H 15 2.9035 1.6788 3.5256 2.6112 3.4095 1.4142
H 16 2.8242 2.1242 3.6354 3.1229 3.7556 0.5374
H 17 2.1242 2.8242 3.1229 3.6354 3.7556 1.6640
H 18 1.6788 2.9035 2.6112 3.5256 3.4095 2.4531
H 19 0.8901 2.0631 1.8848 2.6488 2.5815 2.2910
H 20 2.5121 2.9083 3.5086 3.8024 4.0478 1.2400
H 21 0.6201 2.2901 1.4158 2.6200 2.2901 2.9814
H 22 2.2901 0.6201 2.6200 1.4158 2.2901 2.3258
H 23 1.4158 2.6200 0.6201 2.2901 1.4158 4.3138
H 24 2.6200 1.4158 2.2901 0.6201 1.4158 3.8896
H 25 2.8292 3.1407 1.8397 2.2900 1.4158 5.4346
H 13 H 14 H 15 H 16 H 17 H 18
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H 13 0.0000
H 14 2.4531 0.0000
H 15 2.2910 0.8768 0.0000
H 16 1.4142 1.2400 0.8768 0.0000
H 17 1.4142 2.3532 2.6924 2.0000 0.0000
H 18 2.2910 2.6924 3.2400 2.6924 0.8768 0.0000
H 19 2.4531 2.0000 2.6924 2.3532 1.2400 0.8768
H 20 0.8768 2.2910 2.4531 1.6640 0.5374 1.4142
H 21 3.1408 2.4697 3.2488 3.0084 1.8543 1.2096
H 22 3.1408 0.6981 1.2096 1.8543 3.0084 3.2488
H 23 4.6469 3.2512 4.1273 4.1880 3.4536 2.8184
H 24 4.6469 2.2268 2.8184 3.4536 4.1880 4.1273
H 25 5.9543 3.9973 4.8196 5.1640 4.9517 4.4440
H 19 H 20 H 21 H 22 H 23 H 24
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H 19 0.0000
H 20 1.6640 0.0000
H 21 0.6981 2.3258 0.0000
H 22 2.4697 2.9814 2.8060 0.0000
H 23 2.2268 3.8896 1.6200 3.2401 0.0000
H 24 3.2512 4.3138 3.2401 1.6200 2.8060 0.0000
H 25 3.7189 5.3107 3.2380 3.6739 1.7321 2.4522
H 25
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H 25 0.0000
ATOMIC CHARGES
S 1 -0.1426103086
C 2 -0.0126705392
C 3 -0.0419102212
C 4 -0.0560435751
C 5 -0.0560435751
C 6 -0.0560435751
C 7 -0.0570347478
C 8 -0.0570347478
C 9 -0.0482849504
C 10 -0.0482849504
C 11 0.0047551376
H 12 0.0238039167
H 13 0.0238039167
H 14 0.0238039167
H 15 0.0238039167
H 16 0.0238039167
H 17 0.0238039167
H 18 0.0238039167
H 19 0.0238039167
H 20 0.0238039167
H 21 0.0620791419
H 22 0.0620791419
H 23 0.0628527637
H 24 0.0628527637
H 25 0.1071069911
BOND ANGLES
25 1 11 HC S3 Car 120.002
11 1 25 Car S3 HC 120.002
4 2 3 C3 C3 Car 179.974
2 3 7 C3 Car Car 120.001
2 3 8 C3 Car Car 120.001
5 2 3 C3 C3 Car 90.000
2 3 7 C3 Car Car 120.001
2 3 8 C3 Car Car 120.001
6 2 3 C3 C3 Car 90.000
2 3 7 C3 Car Car 120.001
2 3 8 C3 Car Car 120.001
3 2 4 Car C3 C3 179.974
2 4 12 C3 C3 HC 90.000
2 4 13 C3 C3 HC 179.974
2 4 20 C3 C3 HC 90.000
5 2 4 C3 C3 C3 90.000
2 4 12 C3 C3 HC 90.000
2 4 13 C3 C3 HC 179.974
2 4 20 C3 C3 HC 90.000
6 2 4 C3 C3 C3 90.000
2 4 12 C3 C3 HC 90.000
2 4 13 C3 C3 HC 179.974
2 4 20 C3 C3 HC 90.000
3 2 5 Car C3 C3 90.000
2 5 14 C3 C3 HC 90.000
2 5 15 C3 C3 HC 179.974
2 5 16 C3 C3 HC 90.000
4 2 5 C3 C3 C3 90.000
2 5 14 C3 C3 HC 90.000
2 5 15 C3 C3 HC 179.974
2 5 16 C3 C3 HC 90.000
6 2 5 C3 C3 C3 179.974
2 5 14 C3 C3 HC 90.000
2 5 15 C3 C3 HC 179.974
2 5 16 C3 C3 HC 90.000
3 2 6 Car C3 C3 90.000
2 6 17 C3 C3 HC 90.000
2 6 18 C3 C3 HC 179.974
2 6 19 C3 C3 HC 90.000
4 2 6 C3 C3 C3 90.000
2 6 17 C3 C3 HC 90.000
2 6 18 C3 C3 HC 179.974
2 6 19 C3 C3 HC 90.000
5 2 6 C3 C3 C3 179.974
2 6 17 C3 C3 HC 90.000
2 6 18 C3 C3 HC 179.974
2 6 19 C3 C3 HC 90.000
8 3 7 Car Car Car 119.999
3 7 9 Car Car Car 120.001
3 7 21 Car Car HC 120.002
7 3 8 Car Car Car 119.999
3 8 10 Car Car Car 120.001
3 8 22 Car Car HC 120.002
13 4 12 HC C3 HC 90.000
20 4 12 HC C3 HC 179.974
12 4 13 HC C3 HC 90.000
20 4 13 HC C3 HC 90.000
12 4 20 HC C3 HC 179.974
13 4 20 HC C3 HC 90.000
15 5 14 HC C3 HC 90.000
16 5 14 HC C3 HC 179.974
14 5 15 HC C3 HC 90.000
16 5 15 HC C3 HC 90.000
14 5 16 HC C3 HC 179.974
15 5 16 HC C3 HC 90.000
18 6 17 HC C3 HC 90.000
19 6 17 HC C3 HC 179.974
17 6 18 HC C3 HC 90.000
19 6 18 HC C3 HC 90.000
17 6 19 HC C3 HC 179.974
18 6 19 HC C3 HC 90.000
21 7 9 HC Car Car 119.997
7 9 11 Car Car Car 120.001
7 9 23 Car Car HC 119.997
9 7 21 Car Car HC 119.997
22 8 10 HC Car Car 119.997
8 10 11 Car Car Car 120.001
8 10 24 Car Car HC 119.997
10 8 22 Car Car HC 119.997
23 9 11 HC Car Car 120.002
11 9 23 Car Car HC 120.002
24 10 11 HC Car Car 120.002
11 10 24 Car Car HC 120.002
TORSION ANGLES
25 1 11 9 0.026
25 1 11 10 179.974
4 2 3 7 180.000
4 2 3 8 180.000
5 2 3 7 179.974
5 2 3 8 0.026
6 2 3 7 0.026
6 2 3 8 179.974
3 2 4 12 180.000
3 2 4 13 180.000
3 2 4 20 180.000
5 2 4 12 0.026
5 2 4 13 180.000
5 2 4 20 179.974
6 2 4 12 179.974
6 2 4 13 180.000
6 2 4 20 0.026
3 2 5 14 0.026
3 2 5 15 180.000
3 2 5 16 179.974
4 2 5 14 179.974
4 2 5 15 180.000
4 2 5 16 0.026
6 2 5 14 180.000
6 2 5 15 180.000
6 2 5 16 180.000
3 2 6 17 179.974
3 2 6 18 180.000
3 2 6 19 0.026
4 2 6 17 0.026
4 2 6 18 180.000
4 2 6 19 179.974
5 2 6 17 180.000
5 2 6 18 180.000
5 2 6 19 180.000
2 3 7 9 179.974
2 3 7 21 0.026
8 3 7 9 0.026
8 3 7 21 179.974
2 3 8 10 179.974
2 3 8 22 0.026
7 3 8 10 0.026
7 3 8 22 179.974
3 7 9 11 0.026
3 7 9 23 179.974
21 7 9 11 179.974
21 7 9 23 0.026
3 8 10 11 0.026
3 8 10 24 179.974
22 8 10 11 179.974
22 8 10 24 0.026
7 9 11 1 179.974
7 9 11 10 0.026
23 9 11 1 0.026
23 9 11 10 179.974
8 10 11 1 179.974
8 10 11 9 0.026
24 10 11 1 0.026
24 10 11 9 179.974
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