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2,3-DIHYDROTHIENO[3,4-B][1,4]DIOXINE-5-CARBALDEHYDE
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ID: BP-10372
CAS:204905-77-1 Supplier:BroadPharm SMILES:c12c(csc1C=O)OCCO2 FORMULA: C7H6O3S
MASS: 170.1857
EXACT MASS: 170.0037651
INTERATOMIC DISTANCES
C 1 C 2 C 3 S 4 C 5 O 6
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C 1 0.0000
C 2 1.4236 0.0000
C 3 1.4112 2.2889 0.0000
S 4 2.2963 2.2955 1.4166 0.0000
C 5 2.2951 1.4128 2.2896 1.4219 0.0000
O 6 1.4160 2.4584 2.5865 3.6937 3.6331 0.0000
O 7 2.4650 1.4237 3.6353 3.7003 2.5917 2.8407
C 8 2.6572 3.8155 1.5712 2.6573 3.8141 3.2947
O 9 3.9585 4.9153 2.6447 3.1661 4.5468 4.7354
C 10 2.4556 2.8379 3.8243 4.6928 4.2299 1.4178
C 11 2.8418 2.4597 4.2310 4.6965 3.8282 2.4609
O 7 C 8 O 9 C 10 C 11
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O 7 0.0000
C 8 5.0860 0.0000
O 9 6.2799 1.4499 0.0000
C 10 2.4582 4.7020 6.1344 0.0000
C 11 1.4170 5.4438 6.7941 1.4224 0.0000
ATOMIC CHARGES
C 1 0.1819869494
C 2 0.1794347226
C 3 0.1087330136
S 4 -0.0767940322
C 5 0.0756320919
O 6 -0.4677385988
O 7 -0.4678275147
C 8 0.2437546778
O 9 -0.2824754359
C 10 0.2526479018
C 11 0.2526462244
BOND ANGLES
5 4 3 Car S2 Car 107.535
4 3 1 S2 Car Car 108.595
7 11 10 O3 C3 C3 119.941
11 10 6 C3 C3 O3 120.104
3 4 5 Car S2 Car 107.535
4 5 2 S2 Car Car 108.152
10 11 7 C3 C3 O3 119.941
11 7 2 C3 O3 Car 119.962
TORSION ANGLES
5 2 1 3 0.026
5 2 1 6 179.974
7 2 1 3 179.974
7 2 1 6 0.026
4 3 1 2 0.026
4 3 1 6 179.974
8 3 1 2 179.974
8 3 1 6 0.026
5 4 3 1 0.026
5 4 3 8 179.974
4 5 2 1 0.026
4 5 2 7 179.974
10 6 1 2 0.026
10 6 1 3 179.974
11 7 2 1 0.026
11 7 2 5 179.974
9 8 3 1 179.974
9 8 3 4 0.026
11 10 6 1 0.026
7 11 10 6 0.026
3 4 5 2 0.026
10 11 7 2 0.026
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