|
diethyl 5-amino-3-methyl-2,4-thiophenedicarboxylate |
|
|
|
ID: BBC/368 CAS:4815-30-9 Supplier:Aronis SMILES:c1(c(sc(c1C)C(=O)OCC)N)C(=O)OCC FORMULA: C11H15NO4S
MASS: 257.3061
EXACT MASS: 257.0721790
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 S 5 C 6
------------------------------------------------------------------
C 1 0.0000
C 2 1.3250 0.0000
C 3 1.3335 2.1536 0.0000
C 4 2.1531 2.1557 1.3301 0.0000
S 5 2.1468 1.3309 2.1500 1.3301 0.0000
C 6 1.3301 2.3665 2.3702 3.4415 3.4376 0.0000
C 7 3.4467 3.4484 2.3739 1.3333 2.3739 4.6856
N 8 2.3740 1.3351 3.4499 3.4486 2.3729 2.9000
O 9 2.3044 2.7760 3.5627 4.4340 4.0697 1.3318
O 10 4.0715 4.4312 2.7760 2.2999 3.5569 5.1250
C 11 2.3747 3.4400 1.3255 2.3619 3.4337 2.8989
O 12 2.3056 3.5579 2.7752 4.0687 4.4270 1.3326
O 13 4.4312 4.0715 3.5621 2.3041 2.7763 5.7394
C 14 3.5138 4.6629 4.1000 5.3863 5.6603 2.2981
C 15 5.6737 5.3974 4.6761 3.5210 4.1091 6.9543
C 16 4.6071 5.8423 4.9241 6.2522 6.7211 3.5172
C 17 6.7252 6.2556 5.8463 4.6054 4.9266 8.0386
C 7 N 8 O 9 O 10 C 11 O 12
------------------------------------------------------------------
C 7 0.0000
N 8 4.6908 0.0000
O 9 5.7459 2.6538 0.0000
O 10 1.3251 5.7432 6.3383 0.0000
C 11 2.8869 4.6888 4.2255 2.6386 0.0000
O 12 5.1271 4.2274 2.3086 5.2311 2.6522 0.0000
O 13 1.3324 5.1255 6.6595 2.3084 4.2136 6.3369
C 14 6.4508 5.0864 2.6568 6.5056 3.8843 1.3252
C 15 2.3041 6.4570 7.9382 2.6658 5.0814 7.4297
C 16 7.1647 6.3754 3.9884 6.9872 4.3680 2.3015
C 17 3.5148 7.1626 8.9243 3.9893 6.3612 8.6200
O 13 C 14 C 15 C 16 C 17
-------------------------------------------------------
O 13 0.0000
C 14 7.6611 0.0000
C 15 1.3333 8.7523 0.0000
C 16 8.4444 1.3317 9.4267 0.0000
C 17 2.3013 9.9453 1.3235 10.6784 0.0000
ATOMIC CHARGES
C 1 0.0952125349
C 2 0.1245987268
C 3 -0.0014657187
C 4 0.1025886981
S 5 -0.0626905042
C 6 0.3427459544
C 7 0.3470287632
N 8 -0.1207595246
O 9 -0.2448386159
O 10 -0.2443385903
C 11 0.0320425484
O 12 -0.4453982493
O 13 -0.4450947569
C 14 0.2088944311
C 15 0.2089101103
C 16 0.0512819832
C 17 0.0512822094
BOND ANGLES
4 5 2 Car S2 Car 108.213
5 2 1 S2 Car Car 107.866
2 5 4 Car S2 Car 108.213
5 4 3 S2 Car Car 107.842
TORSION ANGLES
5 2 1 3 0.026
5 2 1 6 179.974
8 2 1 3 179.974
8 2 1 6 0.026
4 3 1 2 0.026
4 3 1 6 179.974
11 3 1 2 179.974
11 3 1 6 0.026
7 4 3 1 179.974
7 4 3 11 0.026
5 4 3 1 0.026
5 4 3 11 179.974
4 5 2 1 0.026
4 5 2 8 179.974
9 6 1 2 0.026
9 6 1 3 179.974
12 6 1 2 179.974
12 6 1 3 0.026
10 7 4 3 0.026
10 7 4 5 179.974
13 7 4 3 179.974
13 7 4 5 0.026
14 12 6 1 179.974
14 12 6 9 0.026
15 13 7 4 179.974
15 13 7 10 0.026
16 14 12 6 179.974
17 15 13 7 179.974
2 5 4 3 0.026
2 5 4 7 179.974
|