ContaminantDB: Showing structure for CHEM044552: Methyl 3-[(2,2-dimethylbutanoyl)thio]propanoate, methyl 3-[(2,2-dimethylbutanoyl)sulfanyl]propanoate

44237239
  -OEChem-10101915523D

32 31  0     0  0  0  0  0  0999 V2000
   -0.4420    0.5831   -0.6598 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3806   -1.4329    0.7365 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6352    0.6500   -0.3787 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6070   -1.0493    0.7951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1502   -0.1463   -0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5417    1.2877    0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0781   -1.1772    0.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3560   -0.2842   -1.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6868   -0.4846    0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4303    1.5570    1.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0524   -0.1760    0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2954    0.5596   -0.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5609   -0.0646    0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9146    0.1777    0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5782    1.4874   -0.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9324    2.0309   -0.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1330   -0.9429    0.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8911   -2.1876   -0.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9235   -1.2169    1.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4158   -0.1967   -2.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9972   -1.2553   -2.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8181    0.4900   -2.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6690    2.6057    1.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4191    1.3672    1.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1322    0.9447    2.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0072   -0.1544    1.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0948   -1.2258   -0.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3523    0.5263   -1.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2692    1.6051   -0.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6807    0.8311   -0.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0837   -0.8420   -0.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9837    0.2203    1.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2  9  2  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44237239

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.37
11 0.23
12 0.06
13 0.66
14 0.28
2 -0.57
3 -0.43
4 -0.57
5 0.06
9 0.65

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 10 hydrophobe
1 4 acceptor
3 5 7 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
02A301B700000001

> <PUBCHEM_MMFF94_ENERGY>
24.9798

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.224

> <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 17275102846932475687
10912923 1 18408884040559836632
11287383 113 13623540069352443556
11315181 36 18409730690346513112
12091667 2 17847061095357926124
12916754 54 17459195238818304805
14123238 8 17095241436595026046
17834072 33 18261393411889876870
17834076 25 18411138039423125012
18186145 218 18040999522842862574
190213 19 14345794937542364630
19489759 90 17704349957291315072
200 152 18343018900357257736
20279233 1 16008749104365155058
20300324 65 18060415828943042045
20645477 56 16988567870967457169
20645477 70 17531514392096524458
21426921 1 17489585671627869085
22485316 2 17530676606942757862
2306618 200 18040432179618231461
23380061 127 18272934938318071615
23402539 116 18342735217255868637
23557571 272 16486980600392840809
300161 21 18410848837631690604
542803 24 18201723959538218460
573450 72 18059284379506007819

> <PUBCHEM_SHAPE_MULTIPOLES>
274.35
11.48
1.3
1.18
15.46
0.52
-0.12
0.89
0.37
-1.87
0.28
-0.8
-0.19
-0.68

> <PUBCHEM_SHAPE_SELFOVERLAP>
506.457

> <PUBCHEM_SHAPE_VOLUME>
175.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044552: Methyl 3-[(2,2-dimethylbutanoyl)thio]propanoate, methyl 3-[(2,2-dimethylbutanoyl)sulfanyl]propanoate

Structure for CHEM044552: Methyl 3-[(2,2-dimethylbutanoyl)thio]propanoate, methyl 3-[(2,2-dimethylbutanoyl)sulfanyl]propanoate