ContaminantDB: Showing structure for CHEM045592: S,S-dimethyl carbonodithioate

313474
  -OEChem-10101916333D

12 11  0     0  0  0  0  0  0999 V2000
   -1.4928   -0.8974    0.2718 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4220   -0.9727   -0.1076 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0415    1.2491    0.2398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014    0.0297    0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6783    0.2988   -0.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7091    0.2924   -0.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7267    1.1802    0.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6704   -0.1585   -0.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3935    0.6046   -1.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7481    0.8488    0.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5227    0.9851   -0.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6786   -0.1865   -0.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
313474

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
8
17
2
16
5
10
14
19
4
18
7
9
3
11
12
6
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.37
2 -0.37
3 -0.57
4 0.85
5 0.23
6 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 5 hydrophobe
1 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
0004C88200000001

> <PUBCHEM_MMFF94_ENERGY>
3.1

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 8358257033782367539
14390081 3 18408602573687861132
16714656 1 18413390925399481415
23552423 10 18191591847850179046
29004967 10 18412550928585977946
5460574 1 9295290538508834511

> <PUBCHEM_SHAPE_MULTIPOLES>
125.31
3.84
1.17
0.69
0.07
0.03
0.01
-0.28
0.55
0.02
-0.06
-0.07
0.03
0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
198.09

> <PUBCHEM_SHAPE_VOLUME>
90.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM045592: S,S-dimethyl carbonodithioate

Structure for CHEM045592: S,S-dimethyl carbonodithioate