ContaminantDB: Showing structure for CHEM007660: 1-(2-THIENYL)ETHANETHIOL

2724626
  -OEChem-10091916303D

16 16  0     1  0  0  0  0  0999 V2000
    1.0725   -1.4189   -0.2436 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3738    0.4233   -1.3473 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4898   -0.4303    0.0246 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0389   -0.1420    0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1869   -0.0896    1.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5958    1.0675    0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0133    0.9444    0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4078   -0.3544   -0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6620   -1.4992   -0.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7035   -0.6209    2.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1345    0.9820    1.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2408   -0.3887    1.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0764    2.0004    0.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7081    1.7665    0.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4163   -0.7292   -0.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5731   -0.1368   -1.1307 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  3  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  2  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2724626

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
7
6
2
3
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.08
13 0.15
14 0.15
15 0.15
16 0.18
2 -0.41
3 0.41
4 -0.14
6 -0.15
7 -0.15
8 -0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
5 1 4 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
0029931200000001

> <PUBCHEM_MMFF94_ENERGY>
7.8114

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
12932741 1 17967533462825608375
12932764 1 18113339729855140010
15310529 11 17168152260135331350
18185500 45 17846498127544263931
21040471 1 18197781213893686146
23211744 41 17895473755637364696
29004967 10 18335148578597628010
5084963 1 18265612271927671507

> <PUBCHEM_SHAPE_MULTIPOLES>
172.34
3.66
1.23
1.13
0.51
0.11
0.04
-0.24
-0.3
-0.53
-0.07
1.02
-0.03
0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
321.86

> <PUBCHEM_SHAPE_VOLUME>
110.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM007660: 1-(2-THIENYL)ETHANETHIOL

Structure for CHEM007660: 1-(2-THIENYL)ETHANETHIOL