ContaminantDB: Showing structure for CHEM045251: ethyl-sulfanylmethanethioate

8823
  -OEChem-10101916143D

12 11  0     0  0  0  0  0  0999 V2000
   -2.1852    1.2702   -0.0014 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3902   -1.6203   -0.0029 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3443    0.4220    0.0041 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4653   -0.4491    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7328    0.3786   -0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9670   -0.0015    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4526   -1.0727    0.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4465   -1.0850   -0.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6188   -0.2624   -0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7643    1.0239   -0.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7716    1.0362    0.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2578    0.4654   -0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8823

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
5
6
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.32
12 0.18
2 -0.38
3 -0.43
4 0.28
6 0.67

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
3 1 2 6 anion

> <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>
0000227700000001

> <PUBCHEM_MMFF94_ENERGY>
10.954

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
12932741 1 17775286088376818240
139733 1 9222417111117114467
14390081 3 18272083894500808992
16714656 1 18408605842421736997
20096714 4 18336827472649911569
21040471 1 18338797797465702657
23552449 1 18341048622295697849
29004967 10 17060066981548854658
5460574 1 9295282841821996992

> <PUBCHEM_SHAPE_MULTIPOLES>
125.31
3.67
1.53
0.63
2.11
0.42
0
-1.02
0.01
-1.19
0
-0.06
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
202.481

> <PUBCHEM_SHAPE_VOLUME>
88.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM045251: ethyl-sulfanylmethanethioate

Structure for CHEM045251: ethyl-sulfanylmethanethioate