ContaminantDB: Showing structure for CHEM026458: Ethyl isopropyl sulfide

21228
  -OEChem-10012103003D

18 17  0     0  0  0  0  0  0999 V2000
    0.3156   -0.8319   -0.3082 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1648    0.0172    0.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2523    1.4189   -0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4087   -0.8016    0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5591    0.3263    0.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.1288   -0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0756    0.0865    1.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2269    1.8637   -0.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5090    2.1001    0.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1553    1.4175   -1.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3021   -0.3194    0.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3504   -1.8051    0.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5590   -0.9043   -1.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    1.3174   -0.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4892    0.4014    1.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1885   -1.1105    0.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0642   -0.1830   -1.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6964    0.5810    0.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21228

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.46
2 0.23
5 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 6 hydrophobe
3 2 3 4 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>
000052EC00000001

> <PUBCHEM_MMFF94_ENERGY>
6.3908

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18339354287841156051
14390081 3 18412539882141089112
16714656 1 18341332279073473439
20096714 4 18340767035755131136
21040471 1 18048877390359111949
23552423 10 18115592534865440634
23552449 1 18409163286032217861
24536 1 17487896696601617275
29004967 10 18336834194521747267
5084963 1 18343585152839868938
5460574 1 8718833084914335226

> <PUBCHEM_SHAPE_MULTIPOLES>
127.33
3.86
1.21
0.69
1.86
0.27
-0.01
-0.38
0.04
-0.58
-0.12
0
0
0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
204.904

> <PUBCHEM_SHAPE_VOLUME>
90.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM026458: Ethyl isopropyl sulfide

Structure for CHEM026458: Ethyl isopropyl sulfide