ContaminantDB: Showing structure for CHEM027072: S-Methyl 2-propene-1-sulfinothioate

5319504
  -OEChem-09042104523D

15 14  0     1  0  0  0  0  0999 V2000
   -0.5426   -0.7202   -0.4560 S   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1505    1.0345    0.4324 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4322   -1.6902    0.2637 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1193   -0.8941    0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0635    0.0467   -0.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8132    1.2289   -0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7556    0.9943    0.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4442   -1.9229    0.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0787   -0.7509    1.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2095   -0.0625   -1.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4493    0.3911    0.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7755    1.2841   -1.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2541    2.1537    0.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    1.6418   -0.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6576    1.1415    1.2762 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  4  1  0  0  0  0
  2  6  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  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5319504

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
24
16
48
40
52
45
6
50
4
26
8
49
51
3
53
34
9
5
32
10
12
36
22
29
25
41
14
28
35
15
31
33
19
21
11
1
18
20
37
47
44
7
39
43
30
46
13
27
38
23
17
42

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 0.35
10 0.15
14 0.15
15 0.15
2 -0.28
3 -0.5
4 0.33
5 -0.29
6 0.23
7 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00512B5000000002

> <PUBCHEM_MMFF94_ENERGY>
2.4709

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
10149128 76 18339079268121514061
12932741 1 18130801061362901620
14325111 11 18338797810619902773
14390081 3 18342174457725283468
18342897 96 18340487875918904036
20096714 4 18339646633474992662
21040471 1 18337676312774697374
23235685 24 18342172228637341300
23552449 1 18269275827502042984
5084963 1 17842270367986111161

> <PUBCHEM_SHAPE_MULTIPOLES>
145.89
4.08
1.64
0.75
0.24
0.3
0.02
-1.99
0.21
-0.54
-0.14
-0.02
-0.01
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
234.676

> <PUBCHEM_SHAPE_VOLUME>
103.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM027072: S-Methyl 2-propene-1-sulfinothioate

Structure for CHEM027072: S-Methyl 2-propene-1-sulfinothioate