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ethyl 2-[(chloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate |
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ID: BBC/435 CAS:60442-41-3 Supplier:Aronis SMILES:c1(c(c2c(s1)CCCC2)C(=O)OCC)NC(=O)CCl FORMULA: C13H16ClNO3S
MASS: 301.7890
EXACT MASS: 301.0539421
INTERATOMIC DISTANCES
C 1 C 2 S 3 C 4 C 5 N 6
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C 1 0.0000
C 2 1.3233 0.0000
S 3 1.3301 2.1416 0.0000
C 4 2.1531 1.3309 2.1468 0.0000
C 5 2.1557 2.1468 1.3309 1.3250 0.0000
N 6 1.3250 2.3627 2.3665 3.4386 3.4402 0.0000
C 7 2.3714 1.3388 3.4409 2.3747 3.4432 2.8936
C 8 2.3041 3.5569 2.7763 4.4312 4.0715 1.3366
O 9 3.5542 2.3054 4.4223 2.7753 4.0637 4.2124
O 10 2.6616 3.9794 2.4426 4.4935 3.7531 2.3084
O 11 2.7781 2.3128 4.0712 3.5686 4.4362 2.6458
C 12 3.4667 2.4314 3.4118 1.3335 2.3071 4.7173
C 13 3.4667 3.4059 2.4305 2.2999 1.3293 4.7174
Cl 14 4.6111 5.8473 4.9317 6.7308 6.2608 3.5270
C 15 3.5210 4.6721 4.1091 5.6737 5.3974 2.3113
C 16 2.4374 2.6593 3.7483 3.9857 4.4948 1.6978
C 17 4.3872 3.5776 3.9543 2.2875 2.6435 5.7006
C 18 4.3897 3.9580 3.5766 2.6477 2.2875 5.7026
C 19 3.6573 3.9962 4.9118 5.3219 5.7766 2.6173
C 7 C 8 O 9 O 10 O 11 C 12
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C 7 0.0000
C 8 4.2251 0.0000
O 9 1.3244 5.5390 0.0000
O 10 4.9510 1.3293 6.1972 0.0000
O 11 1.3369 3.9206 2.3100 4.9406 0.0000
C 12 2.9995 5.7587 2.7727 5.8084 4.3279 0.0000
C 13 4.6353 5.1946 5.0398 4.6288 5.7172 2.6667
Cl 14 6.3789 2.3071 7.7032 2.6667 5.7974 8.0612
C 15 5.0931 1.3333 6.4146 2.3071 4.4689 6.9846
C 16 2.3059 2.7889 3.5190 3.9640 1.3280 5.0252
C 17 4.3052 6.5848 4.0643 6.3926 5.6228 1.3227
C 18 4.9801 6.3476 5.0395 5.8934 6.2142 2.3081
C 19 3.5277 3.2616 4.6158 4.5772 2.3059 6.3503
C 13 Cl 14 C 15 C 16 C 17 C 18
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C 13 0.0000
Cl 14 7.2575 0.0000
C 15 6.5273 1.3293 0.0000
C 16 5.8240 4.4947 3.1658 0.0000
C 17 2.2936 8.8418 7.8749 6.2297 0.0000
C 18 1.3143 8.4878 7.6777 6.5699 1.3333 0.0000
C 19 7.1036 4.2967 3.0649 1.3369 7.5651 7.8943
C 19
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C 19 0.0000
ATOMIC CHARGES
C 1 0.1083699767
C 2 0.0932582337
S 3 -0.0749179846
C 4 -0.0121395781
C 5 0.0047658483
N 6 -0.1713385557
C 7 0.3426838344
C 8 0.2626096756
O 9 -0.2448394797
O 10 -0.2715852259
O 11 -0.4453987883
C 12 0.0268189512
C 13 0.0326822945
Cl 14 -0.1032642459
C 15 0.1815224427
C 16 0.2088944280
C 17 0.0050486680
C 18 0.0055475219
C 19 0.0512819832
BOND ANGLES
4 5 3 Car Car S2 107.866
5 3 1 Car S2 Car 108.213
17 18 13 C3 C3 C3 120.063
18 13 5 C3 C3 Car 119.835
3 5 4 S2 Car Car 107.866
5 4 2 Car Car Car 107.866
13 18 17 C3 C3 C3 120.063
18 17 12 C3 C3 C3 120.685
TORSION ANGLES
4 2 1 3 0.026
4 2 1 6 179.974
7 2 1 3 179.974
7 2 1 6 0.026
5 3 1 2 0.026
5 3 1 6 179.974
12 4 2 1 179.974
12 4 2 7 0.026
5 4 2 1 0.026
5 4 2 7 179.974
13 5 3 1 179.974
4 5 3 1 0.026
8 6 1 2 179.974
8 6 1 3 0.026
9 7 2 1 179.974
9 7 2 4 0.026
11 7 2 1 0.026
11 7 2 4 179.974
10 8 6 1 0.026
15 8 6 1 179.974
16 11 7 2 0.026
16 11 7 9 179.974
17 12 4 2 179.974
17 12 4 5 0.026
18 13 5 3 179.974
18 13 5 4 0.026
14 15 8 6 179.974
14 15 8 10 0.026
19 16 11 7 179.974
18 17 12 4 0.026
17 18 13 5 0.026
3 5 4 2 0.026
3 5 4 12 179.974
13 5 4 2 179.974
13 5 4 12 0.026
13 18 17 12 0.026
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