ContaminantDB: Showing structure for CHEM027322: Ethyl (methylthio)methyl disulfide

85702346
  -OEChem-09042105073D

17 16  0     0  0  0  0  0  0999 V2000
    1.3372    0.3910    0.8291 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0154    1.5511   -0.2020 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4426   -0.0053    0.6850 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4455   -0.1455   -0.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5446   -1.0335    0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2978    0.3522   -0.6770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5715   -1.1101   -0.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8752   -0.7005   -1.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8937    0.7314   -0.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1556   -0.5053    0.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1362   -1.9367    0.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2088   -1.3517   -0.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8686    0.7989   -1.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8369   -0.5682   -1.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3554   -1.4442    0.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0346   -1.9880   -0.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0412   -0.5869   -1.0322 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  6  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
85702346

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
43
57
90
53
64
29
83
28
34
38
46
70
50
40
59
87
41
76
8
51
78
3
67
21
80
79
2
84
6
18
54
10
86
69
71
77
58
37
82
42
11
16
88
9
89
52
45
49
75
15
33
48
14
63
27
74
22
4
39
66
60
35
32
17
13
81
31
44
19
68
85
61
56
30
7
5
36
25
72
26
73
20
24
23
62
65
55
47
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.23
2 -0.23
3 -0.46
4 0.23
6 0.46
7 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 5 hydrophobe
1 7 hydrophobe
5 1 2 3 4 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>
051BB6CA00000001

> <PUBCHEM_MMFF94_ENERGY>
-1.7706

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.224

> <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 9367345954866695467
12897270 3 15502376733406065188
14251710 61 18117002298173161275
14390081 3 9151183051578222801
177051 138 17988644163868509743
18342897 137 18188489219747869803
18342897 69 18263359196788209514
18342897 96 10953744408439211601
20211469 26 18131627894318037607
20281407 28 18341614780763509240
20651381 17 12679459759895869841
20711978 1 18408605880897367444
20711985 344 17750221522415493357
21119208 17 15357695283983564994
21293036 1 16660648483068422280
22485316 2 18410290302598538610
528716 315 14923950050402183475

> <PUBCHEM_SHAPE_MULTIPOLES>
155.61
6.23
1.37
0.94
0.01
0.23
-0.1
-3.77
0.08
0.04
0.1
0.06
0.07
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
231.722

> <PUBCHEM_SHAPE_VOLUME>
116.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM027322: Ethyl (methylthio)methyl disulfide

Structure for CHEM027322: Ethyl (methylthio)methyl disulfide