|
6-methyl-4a,7a-dihydrothieno[2,3-d]pyrimidin-4(3H)-one |
|
|
|
ID: BBC/434 Supplier:Aronis SMILES:C12C(N=CNC1=O)SC(=C2)C FORMULA: C7H8N2OS
MASS: 168.2162
EXACT MASS: 168.0357339
INTERATOMIC DISTANCES
C 1 C 2 N 3 S 4 C 5 C 6
------------------------------------------------------------------
C 1 0.0000
C 2 1.3291 0.0000
N 3 2.2977 1.3235 0.0000
S 4 2.1502 1.3309 2.4258 0.0000
C 5 1.3278 2.3050 2.6625 3.4089 0.0000
C 6 1.3322 2.1535 3.4059 2.1500 2.4263 0.0000
N 7 2.2958 2.6528 2.2998 3.9636 1.3314 3.5863
C 8 2.1492 2.1531 3.4590 1.3311 3.4574 1.3243
C 9 2.6549 2.2958 1.3251 3.5854 2.3107 3.9673
O 10 2.3086 3.5247 3.9958 4.4520 1.3333 2.8903
C 11 3.4427 3.4451 4.7173 2.3722 4.7162 2.3684
N 7 C 8 C 9 O 10 C 11
-------------------------------------------------------
N 7 0.0000
C 8 4.3913 0.0000
C 9 1.3333 4.3939 0.0000
O 10 2.3107 4.1564 3.5301 0.0000
C 11 5.7131 1.3333 5.7150 5.2502 0.0000
ATOMIC CHARGES
C 1 0.1336513658
C 2 0.1683011069
N 3 -0.2419982485
S 4 -0.0939099559
C 5 0.2533990293
C 6 -0.0125598447
N 7 -0.1574957038
C 8 0.0014460756
C 9 0.1841145922
O 10 -0.2724941983
C 11 0.0375457815
BOND ANGLES
4 8 6 S3 C2 C2 108.127
8 6 1 C2 C2 C3 108.005
3 9 7 N2 C2 Nam 119.788
9 7 5 C2 Nam C2 120.259
6 8 4 C2 C2 S3 108.127
8 4 2 C2 S3 C3 107.960
7 9 3 Nam C2 N2 119.788
9 3 2 C2 N2 C3 120.175
TORSION ANGLES
3 2 1 5 0.026
3 2 1 6 179.974
4 2 1 5 179.974
4 2 1 6 0.026
9 3 2 1 0.026
9 3 2 4 179.974
8 4 2 1 0.026
8 4 2 3 179.974
7 5 1 2 0.026
7 5 1 6 179.974
10 5 1 2 179.974
10 5 1 6 0.026
8 6 1 2 0.026
8 6 1 5 179.974
9 7 5 1 0.026
9 7 5 10 179.974
11 8 6 1 179.974
4 8 6 1 0.026
3 9 7 5 0.026
6 8 4 2 0.026
11 8 4 2 179.974
7 9 3 2 0.026
CHIRAL ATOMS
C 1 is chiral: counterclockwise
C 2 is chiral: counterclockwise
|