ContaminantDB: Showing structure for CHEM006646: METHYL 2-METHYLPHENYL DISULFIDE

21940939
  -OEChem-10091916063D

20 20  0     0  0  0  0  0  0999 V2000
    1.6332   -0.6253    1.0740 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7724   -0.5139   -0.6343 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9058   -0.9639   -0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0381   -0.0715    0.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1393   -0.4930   -0.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2514    1.2917    0.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6431   -2.4336   -0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4287    0.8703   -0.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4848    1.7626    0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4095    1.1766   -0.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8874   -1.1725   -0.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4677    2.0051    0.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5162   -2.9814   -0.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1820   -2.6423   -0.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4122   -2.8447    0.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3890    1.2372   -0.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7107    2.8240    0.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0846    1.3466   -1.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9732    1.3278    0.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5961    1.9034   -0.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  2  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21940939

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.1
10 0.23
11 0.15
12 0.15
16 0.15
17 0.15
2 -0.23
3 -0.14
4 0.1
5 -0.15
6 -0.15
7 0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 10 hydrophobe
6 3 4 5 6 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
014ECACB00000001

> <PUBCHEM_MMFF94_ENERGY>
15.3158

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18413389839073409914
12897270 3 18270969054487837132
15310529 11 17385715877039473401
15775835 57 17968382256080488884
161256 15 17835236027709962171
16945 1 18340474642971521747
20645464 45 17702638034935374314
20645476 183 18187640267431681570
20653085 51 18262812752346685688
21040471 1 18125423233916646827
22802520 49 18201733825036035902
23552423 10 17978786814165280939
2748010 2 17546990284175704371
353137 74 18335983146630731880
369184 2 7997964652777268412
5084963 1 17986386694291649466

> <PUBCHEM_SHAPE_MULTIPOLES>
213.49
4.28
2.06
0.93
3.18
0.55
-0.11
-1.33
1.27
-0.57
0.05
0.35
0.03
-0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
404.398

> <PUBCHEM_SHAPE_VOLUME>
134.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM006646: METHYL 2-METHYLPHENYL DISULFIDE

Structure for CHEM006646: METHYL 2-METHYLPHENYL DISULFIDE