Molecule FYI-1002397

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Molecule Summary:

ID: FYI-1002397
Names: SULFUR MUSTARD;
InChIKey: QKSKPIVNLNLAAV-UHFFFAOYSA-N
SMILES: ClCCSCCCl

Received at FYIcenter.com on: 2023-03-14

Molecule ID: FYI-1002397 Edit

Molecule Names: SULFUR MUSTARD;

Molecule Structure InChIKey: QKSKPIVNLNLAAV-UHFFFAOYSA-N

Molecule Structure SMILES String: ClCCSCCCl

Download SDF Download SVG Structure in 2D SDF:

FYI-1002397
FYIcenter.com

 15 14  0  0  0  0  0  0  0  0999 V2000
    6.7622    2.4249    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5498    3.1249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1498    3.1249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    3.1249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    3.1249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.4249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  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
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 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
$$$$

Download SDF Structure in 3D SDF:

FYI-1002397-3D
FYIcenter.com

 15 14  0     0  0  0  0  0  0999 V2000
    3.2440    0.8825   -0.6489 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2455    0.8774    0.6524 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0040    0.3241   -0.0002 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3427   -0.8639    0.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3389   -0.8596   -0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6523   -0.1811    0.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6506   -0.1794   -0.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4762   -1.4708   -0.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0506   -1.5318    1.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4729   -1.4715    0.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0475   -1.5249   -1.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5490    0.4226    1.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4278   -0.9315    0.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5500    0.4276   -1.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4238   -0.9316   -0.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  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
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 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
$$$$

✍: FYIcenter.com

2023-04-13, 2515👍, 0💬