ContaminantDB: Showing structure for CHEM005624: ETHYL 2-HYDROXYETHYL SULFIDE

8075
  -OEChem-10091915343D

16 15  0     0  0  0  0  0  0999 V2000
   -0.4470    0.4063    0.3868 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5303    0.8442   -0.3135 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7951   -0.8201   -0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9143   -0.4245   -0.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1957   -0.3984    0.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1598    0.3925    0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5529   -1.7894    0.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7484   -0.9084   -1.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8058   -0.5601   -1.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0083   -1.4107    0.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9231   -1.1471   -0.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2751   -0.2959    1.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3140    0.5281    1.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1111    1.3797   -0.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0417   -0.1207   -0.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4329    1.0662   -0.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 16  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  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 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
M  END
> <PUBCHEM_COMPOUND_CID>
8075

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
20
5
21
3
7
13
17
19
15
14
4
18
9
16
12
8
11
6
10
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.46
16 0.4
2 -0.68
3 0.23
4 0.23
5 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 2 donor
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>
00001F8B00000002

> <PUBCHEM_MMFF94_ENERGY>
4.0241

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
14390081 3 18411979174070938513
16714656 1 17561362881130614631
29004967 10 17895198783357139155
5460574 1 8718825396928111147

> <PUBCHEM_SHAPE_MULTIPOLES>
121.46
4.65
0.93
0.68
1.26
0
0.03
-0.66
-0.25
-0.22
-0.04
-0.02
-0.02
-0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
194

> <PUBCHEM_SHAPE_VOLUME>
86.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM005624: ETHYL 2-HYDROXYETHYL SULFIDE

Structure for CHEM005624: ETHYL 2-HYDROXYETHYL SULFIDE