ContaminantDB: Showing structure for CHEM015632: 4,4'-Thiobis(3-methyl-6-tert-butylphenol)

7023
  -OEChem-10091910563D

23 24  0     0  0  0  0  0  0999 V2000
    3.0213    1.0595    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0782   -1.0752    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1272   -2.7689   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6432    0.8607   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8447   -0.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2777   -1.3591   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6587    1.3898   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7632    0.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5720   -0.8333   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7725    1.6903   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0449    1.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1420   -0.2396    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1055    0.1313    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8131    2.4671   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3923   -1.5442   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6668    2.7728   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9290    1.7637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1107   -0.7287    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9421   -3.3677   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -3.1729   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0312    0.7160    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1130   -0.4787   -0.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1128   -0.4788    0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  2  0  0  0  0
  3  6  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7023

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.36
10 -0.15
11 -0.15
12 0.16
13 0.28
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.4
2 -0.62
20 0.4
3 -0.9
5 0.31
6 0.1
7 -0.15
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
6 2 4 5 10 11 12 rings
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
00001B6F00000001

> <PUBCHEM_MMFF94_ENERGY>
57.168

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.477

> <PUBCHEM_SHAPE_FINGERPRINT>
108231 29 18201439245760761993
10967382 1 18410575050313909543
11132069 177 18411976966515796672
12032990 46 18411144653356373142
13380535 76 18408884010178801131
14325111 11 18410575084884923808
14614273 12 18260824843977145509
14993402 34 18260829327907087244
15309172 13 18410582785613345929
15536298 74 18271525278506934406
15775835 57 18413111636661435649
16945 1 18338799034358274629
193761 8 17762055441326227488
20510252 161 18272372000854342472
20645476 183 17823435944683188414
20871998 184 18055923327068306335
21501502 16 18266735775580243217
23235685 24 18410005533371544268
2334 1 18410573963776938882
23402539 116 18343010121212022468
23402655 69 18268977706150426677
23463225 33 18261951852111812970
23552423 10 18193277390849083367
23559900 14 18272091622122829540
241688 4 16682036934924127547
2748010 2 18338239266944029790
305870 269 18262515892644328418
366044 4 18409729564711536834
43471831 8 18335416837960508098
528886 8 18410849958338443761
53812653 166 18343016683753498960
54173680 148 18120938570753059722
6333449 129 18412542132514035109
7364860 26 18125722279509931534
81228 2 17834663169108928394

> <PUBCHEM_SHAPE_MULTIPOLES>
251.7
5.19
2.02
0.6
2.4
0.99
0
-1.45
0
-0.24
0
-0.01
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
549.916

> <PUBCHEM_SHAPE_VOLUME>
137.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM015632: 4,4'-Thiobis(3-methyl-6-tert-butylphenol)

Structure for CHEM015632: 4,4'-Thiobis(3-methyl-6-tert-butylphenol)