ContaminantDB: Showing structure for CHEM025327: Ethyl 2-propene sulfinate

6366717
  -OEChem-10012102213D

18 17  0     1  0  0  0  0  0999 V2000
   -0.0322   -0.4795    0.6237 S   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2643    0.3799    0.0375 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2085   -1.6323   -0.3020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5302   -0.2545    0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1768    0.8080    0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5914    0.6535   -0.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5677    0.2913    0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4651    0.2336   -0.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5285   -1.2055   -0.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7580   -0.4496    1.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0129    1.6614    0.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9887    1.1302   -0.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5817    0.1952   -0.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6077    1.6147    0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3780    0.8689   -1.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8704   -0.0356    1.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4652   -0.1425   -0.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2216    0.5562   -1.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6366717

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
29
26
24
3
11
21
8
9
2
30
16
5
12
6
31
15
27
22
4
18
28
23
10
17
13
25
14
20
19

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 0.36
16 0.15
17 0.15
18 0.15
2 -0.33
3 -0.5
4 0.28
5 0.33
7 -0.29
8 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
006125FD00000001

> <PUBCHEM_MMFF94_ENERGY>
2.2947

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 12468354648117038745
11062470 55 12823297905174203328
12897270 3 18343861113152521921
14325111 11 18410011065268108225
14390081 3 18409724054511310073
177051 138 12031799045641064948
20651381 32 18410013208762841442
20711983 171 17023178305996139708
21293036 1 18341897415392082196
23235685 24 18335415772744879665

> <PUBCHEM_SHAPE_MULTIPOLES>
156.75
5.92
1.07
0.77
1.05
0.31
0.02
-1.65
-1.22
0.09
-0.09
-0.17
0.02
0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
268.426

> <PUBCHEM_SHAPE_VOLUME>
105.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM025327: Ethyl 2-propene sulfinate

Structure for CHEM025327: Ethyl 2-propene sulfinate