ContaminantDB: Showing structure for CHEM027079: R-2-Propenyl 1-propenesulfinothioate

88088040
  -OEChem-09042104533D

19 18  0     1  0  0  0  0  0999 V2000
   -0.9535    0.6455   -0.4435 S   0  0  2  0  0  0  0  0  0  0  0  0
    0.6160    0.0166    0.7254 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7260    2.1277   -0.4137 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0231    0.3023   -0.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3124    0.3469    0.6724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1223   -0.6920    0.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2939   -0.1001    0.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9484   -1.6163   -0.7332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1296   -1.0306   -0.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8726   -0.2557   -1.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0764    1.3666   -0.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5045    0.9831    1.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9495   -0.8839    1.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5662    0.4163    1.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8746   -1.0830   -1.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0782   -2.2655   -0.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8278   -2.2658   -0.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0452   -1.2688    0.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9183   -1.5681   -1.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  2  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 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>
88088040

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 0.49
12 0.15
13 0.15
14 0.15
18 0.15
19 0.15
2 -0.28
3 -0.5
4 0.37
5 -0.09
6 -0.29
7 -0.29
8 0.14
9 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 8 hydrophobe
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>
05401DE800000002

> <PUBCHEM_MMFF94_ENERGY>
8.7104

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 9511464441556491042
11062470 55 7853572405072486042
12897270 3 15864064394904026445
12932764 1 18337387150196884768
14123260 362 9295002526724151538
177051 138 18412546513697207630
18186145 218 16371008537399970428
18342897 69 18337104571260578698
20112054 13 12319468687915853603
20211469 16 18337391659817885543
20211469 26 18059850688477126663
20281407 28 18342457040987945538
20653085 51 11675144931126224761
20671657 53 16950281819156914772
20711985 344 17822555124015930829
21061003 4 17346594158249084824
21293036 1 15430042071360168698
22485316 2 18342735221677325874
23402539 116 18113333094621102614
449060 23 18334296448554293142

> <PUBCHEM_SHAPE_MULTIPOLES>
187.05
6.97
1.52
0.89
4.59
0.25
0.04
-3.56
0.01
-0.82
-0.39
-0.25
-0.01
-0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
316.418

> <PUBCHEM_SHAPE_VOLUME>
126.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM027079: R-2-Propenyl 1-propenesulfinothioate

Structure for CHEM027079: R-2-Propenyl 1-propenesulfinothioate