ContaminantDB: Showing structure for CHEM045415: O-isobutyl dithiocarbonate

25581
  -OEChem-10101916233D

18 17  0     0  0  0  0  0  0999 V2000
    3.0098   -1.2458   -0.2654 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2995    1.5853    0.4184 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5130   -0.3130   -0.2010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8974   -0.1547   -0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5814    0.5812   -0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1007   -1.3078    0.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0742    0.8162   -0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8313    0.0387   -0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8565   -0.5880   -1.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4776    1.4034   -0.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5869    0.9880    0.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0456   -1.8249    0.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1239   -0.9469    1.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2967   -2.0463    0.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0159    0.3024   -0.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9559    1.6235   -0.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1597    1.2682    0.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1024   -0.5156    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 18  1  0  0  0  0
  2  8  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  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
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25581

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.32
18 0.18
2 -0.38
3 -0.43
5 0.28
8 0.67

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
3 1 2 8 anion
3 4 6 7 hydrophobe

> <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>
000063ED00000001

> <PUBCHEM_MMFF94_ENERGY>
15.0946

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18116145769444362129
12716758 59 18259701190343135451
12932741 1 18335137604819043054
12932764 1 18059580255518397108
14325111 11 18411135861368355725
14390081 3 18341045306702381537
19973954 147 18410294739263208873
20201158 50 18341050709755461222
20645464 45 18260539052368112257
20651381 32 18272647939549350500
23552423 10 18113902692688142894
29004967 10 18339926016660270480
3248919 1 18187638162855183820

> <PUBCHEM_SHAPE_MULTIPOLES>
166.47
5.36
1.57
0.74
0.38
0.09
-0.05
-0.31
0.14
-0.8
-0.2
0.06
-0.05
0.64

> <PUBCHEM_SHAPE_SELFOVERLAP>
281.571

> <PUBCHEM_SHAPE_VOLUME>
114.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM045415: O-isobutyl dithiocarbonate

Structure for CHEM045415: O-isobutyl dithiocarbonate