ContaminantDB: Showing structure for CHEM063965: 1,2-Benzenedimethanethiol, 4,5-dimethyl-

82471
  -OEChem-09222614183D

26 26  0     0  0  0  0  0  0999 V2000
    2.5692    2.2741    0.9869 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5727   -2.2748   -0.9842 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6933    0.6590   -0.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6943   -0.6581    0.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7227    0.6582   -0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7217   -0.6590    0.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5152    1.3172   -0.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5132   -1.3171    0.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9736    1.3857   -0.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9759   -1.3817    0.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0041    1.3824   -0.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0020   -1.3858    0.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5143    2.3447   -0.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5107   -2.3446    0.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7665    0.7343   -0.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8251    2.1294   -1.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7682   -0.7283    0.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8285   -2.1227    1.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5929    1.4573    0.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8300    2.4040   -0.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5919    0.8695   -1.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8264   -2.4059    0.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5933   -0.8723    1.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5879   -1.4646   -0.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5068    3.0814    1.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5115   -3.0841   -1.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 25  1  0  0  0  0
  2 10  1  0  0  0  0
  2 26  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
82471

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.41
10 0.37
11 0.14
12 0.14
13 0.15
14 0.15
2 -0.41
25 0.18
26 0.18
3 -0.14
4 -0.14
5 -0.14
6 -0.14
7 -0.15
8 -0.15
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
0001422700000001

> <PUBCHEM_MMFF94_ENERGY>
30.6817

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18198627816472555038
11206711 2 17755576049532045541
11680986 33 18409445864767738985
12423570 1 16087273785242725270
12524768 44 18408038498468761135
13140716 1 18335136454089606937
13380535 21 18335995215462550845
13380535 76 18263350550734212345
14252887 29 18118703238292367747
14648413 74 18411416176777801536
14911166 2 18046626707453000495
15219456 202 18410572902888361832
15279308 100 18042963164716162077
161256 15 18336275616565490782
16945 1 18046060463154115747
17990270 104 18410575063373164126
18186145 218 18117828920468885853
18380122 1 18263646341005699739
193761 8 18335420170902037127
19973954 147 18408041801488541721
20511035 2 18335702728041753575
20645477 70 18410852196681673463
20871998 184 17689158228563579050
21501502 16 18335138695714336389
22344851 341 18260540121751613859
22802520 49 18410299081596022829
2334 1 18334295400629615623
23552423 10 18113061536222880943
2748010 2 18333169470673865319
4663303 62 18272370871583424006
53812653 166 18335699421217804208
7364860 26 18343301470413452806
81228 2 17478338530853351402
84936 31 17560793317349810630

> <PUBCHEM_SHAPE_MULTIPOLES>
254.65
4.58
2.67
0.94
1.48
0
0
0.01
0
-1.99
0
-0.33
0
1.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
499.719

> <PUBCHEM_SHAPE_VOLUME>
154.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM063965: 1,2-Benzenedimethanethiol, 4,5-dimethyl-

Structure for CHEM063965: 1,2-Benzenedimethanethiol, 4,5-dimethyl-