ContaminantDB: Showing structure for CHEM026907: (E)-Methyl 3-(methylsulfinyl)-1-propenyl disulfide

10214435
  -OEChem-09042104193D

19 18  0     1  0  0  0  0  0999 V2000
    2.7269   -0.2227   -0.4939 S   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3591    0.8579   -0.7506 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7577    0.1569    0.5866 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1653   -1.6095   -0.4334 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5784    0.8613    0.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2995    1.0068   -0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0576   -0.1155    0.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8958    0.6663    0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8152   -1.6015    0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0502    1.8432    0.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4166    0.4427    1.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3697    1.4328   -1.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8839   -0.7495    0.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7024   -0.4628    1.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4035    0.9182    0.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9500    0.2528    1.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5424   -2.0989    0.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8396   -2.0689    0.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1303   -1.7387   -0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  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
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10214435

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
160
128
120
44
146
68
34
66
113
71
5
121
15
99
88
76
7
55
154
162
95
26
138
31
83
102
2
18
106
118
150
62
46
145
20
105
98
110
85
94
111
97
104
80
161
47
96
90
153
4
49
134
148
135
141
70
81
37
53
164
72
3
6
109
155
75
35
140
107
139
24
43
129
151
10
8
152
159
126
13
137
133
19
108
124
30
116
165
100
131
28
57
33
58
166
125
61
25
127
14
16
130
123
101
69
117
77
142
67
64
40
157
51
38
84
132
136
156
17
149
103
86
52
42
87
21
92
158
114
163
11
122
29
59
39
78
93
60
144
54
56
48
89
79
23
91
32
143
22
112
9
74
41
45
119
65
115
82
50
73
27
12
63
36
147

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 0.11
12 0.15
16 0.15
2 -0.1
3 -0.23
4 -0.5
5 0.33
6 -0.29
7 0.19
8 -0.05
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 4 acceptor
1 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
009BDC2300000001

> <PUBCHEM_MMFF94_ENERGY>
-2.979

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11987891 27 16877938326331242312
12932764 1 17275095115838803693
14123260 362 10663826312325537475
14252887 29 17417820530154764476
14390081 3 9871752382119034133
177051 138 18340772632440324711
17834074 16 18411421713312568263
18342897 69 18334293145914528473
20201158 50 18408606954602138347
20279233 1 18410286987179250341
20281407 28 18410299094644636781
20645477 70 17701808899925188580
20671657 53 16732987561147976949
20828058 44 18412262822158507329
21119208 17 13551470367052608857
21293036 1 13912327901772561005
22485316 2 18333729096143322841
23402539 116 16370719301675786540
23402655 69 11674870095968669107
23500284 214 11167952380939280103
449060 23 18113337526942988509

> <PUBCHEM_SHAPE_MULTIPOLES>
190.89
8.16
1.45
0.89
0.7
0.53
0
2.86
1.41
0.67
-0.15
-0.06
-0.05
0.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
307.839

> <PUBCHEM_SHAPE_VOLUME>
135.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM026907: (E)-Methyl 3-(methylsulfinyl)-1-propenyl disulfide

Structure for CHEM026907: (E)-Methyl 3-(methylsulfinyl)-1-propenyl disulfide