ContaminantDB: Showing structure for CHEM027328: Ethyl isopropyl disulfide

521477
  -OEChem-09042105073D

19 18  0     0  0  0  0  0  0999 V2000
   -0.1868    0.3731    0.9532 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1364   -1.1185    0.4618 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4749    0.1420   -0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0706   -1.2556   -0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5442    1.2173   -0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2338   -0.2709   -0.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9064    0.9126   -0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0134    0.2599   -1.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9152   -1.3615   -0.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3626   -2.0457   -0.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4541   -1.4539    0.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3085    1.1077   -0.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1174    2.2213   -0.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0503    1.1556    0.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9934   -0.9877   -1.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6756    0.0430   -1.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2131    1.7307    0.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4147    0.6255    0.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6688    1.3219   -0.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
521477

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.23
2 -0.23
3 0.23
6 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 7 hydrophobe
3 3 4 5 hydrophobe
4 1 2 3 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
0007F50500000002

> <PUBCHEM_MMFF94_ENERGY>
-1.8155

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.249

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18202849850691524748
12932741 1 17131537418928590915
12932764 1 18261117339676114690
14390081 3 18334575732892032364
15310529 11 18411697690451558719
15775835 57 18260552203737392116
16714656 1 18411699846830953453
17834069 15 9078579004260871366
20651381 17 16805593832757123450
20653085 51 18260844686699399588
21293036 1 17775559845223484013
23235687 12 18187917322913184566
23552423 10 18264763268742198435
29004967 10 16630527353667867730
3248919 1 17489591121445456466

> <PUBCHEM_SHAPE_MULTIPOLES>
151.76
4.43
1.4
0.91
0.92
0.14
-0.12
-1.1
0.88
-0.37
-0.01
0.13
0
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
239.752

> <PUBCHEM_SHAPE_VOLUME>
109.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM027328: Ethyl isopropyl disulfide

Structure for CHEM027328: Ethyl isopropyl disulfide