ContaminantDB: Showing structure for CHEM006780: 3-(METHYLTHIO)METHYLTHIOPHENE

20158044
  -OEChem-09042104363D

16 16  0     0  0  0  0  0  0999 V2000
    2.4429   -0.6966   -0.1554 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4096    0.8824   -0.2554 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1496   -0.0817    0.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2025   -0.2106    1.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8318   -1.1430   -0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8944    1.0770    0.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0720   -0.7553   -0.6241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7120    0.9279   -0.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5252    0.7090    1.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1831   -0.9933    1.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4448   -2.1453   -0.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6261    2.0313    0.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7964   -1.3559   -1.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4804    0.8436   -1.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0581    1.6422   -0.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7959    1.2979   -1.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20158044

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
12
5
7
9
3
4
11
6
8
10
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.46
11 0.15
12 0.15
13 0.15
2 -0.08
3 -0.18
4 0.41
5 -0.15
6 -0.11
7 -0.11
8 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 8 hydrophobe
5 2 3 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
0133965C00000002

> <PUBCHEM_MMFF94_ENERGY>
8.9564

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18271249425483892452
12932741 1 17132104766912614570
14390081 3 17168143442367025788
15310529 11 18410578409105130566
15775835 57 18041005033301942356
16714656 1 18343579620969444865
20201158 50 16845571981117127518
20653085 51 18114189579239296068
20711985 344 15911383956922979216
21040471 1 18055900018633835481
21293036 1 18412819201160170909
23552423 10 18337667508034224978
29004967 10 14979948177393987538
369184 2 9655575188599031663
5084963 1 18266452118406776875

> <PUBCHEM_SHAPE_MULTIPOLES>
172.34
4.05
1.29
1
1.39
0.05
0.06
0.59
-1.17
-0.17
-0.15
0.28
0.07
-0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
316.9

> <PUBCHEM_SHAPE_VOLUME>
111.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM006780: 3-(METHYLTHIO)METHYLTHIOPHENE

Structure for CHEM006780: 3-(METHYLTHIO)METHYLTHIOPHENE