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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:08:09 UTC

Update Date

2022-03-07 02:57:01 UTC

HMDB ID

HMDB0041448

Secondary Accession Numbers

HMDB41448

Metabolite Identification

Common Name

Dicyclohexyl disulfide

Description

Dicyclohexyl disulfide belongs to the class of organic compounds known as dialkyldisulfides. These are organic compounds containing a disulfide group R-SS-R' where R and R' are both alkyl groups. Dicyclohexyl disulfide is an alliaceous, berry, and clam tasting compound. Based on a literature review very few articles have been published on Dicyclohexyl disulfide.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0041448
     RDKit          3D
Dicyclohexyl disulfide
 36 37  0  0  0  0  0  0  0  0999 V2000
    3.9907    0.0825   -1.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3654    1.2722   -0.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9887    0.9851   -0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0883   -0.2442    0.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6485   -0.6030    1.7885 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6362   -1.8199    0.5833 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0572   -0.7656    0.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6796    0.6491   -0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9142    1.5126    0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1812    0.6833    0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1167   -0.3599   -0.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9826   -1.3343   -0.8023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5130   -1.4103   -0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9711   -1.1596   -0.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5787   -0.1080   -2.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0661    0.3334   -1.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0709    1.6562    0.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2321    2.0517   -1.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2998    0.8927   -0.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7284    1.8693    0.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9473   -0.0836    1.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6460   -0.7277    1.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2836    0.7631   -1.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8886    0.9479    0.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8838    2.0626    1.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9718    2.2962   -0.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0447    1.3479   -0.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4078    0.2770    1.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1145   -0.8536   -1.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0362    0.1840   -1.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4339   -1.4990   -1.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3725   -2.3183   -0.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9199   -1.3223   -1.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3323   -2.3827    0.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4434   -1.9807   -0.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4666   -0.8941    0.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  4 13  1  0
 13 14  1  0
 14  1  1  0
 12  7  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
M  END

HMDB0041448
     RDKit          3D
Dicyclohexyl disulfide
 36 37  0  0  0  0  0  0  0  0999 V2000
    3.9907    0.0825   -1.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3654    1.2722   -0.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9887    0.9851   -0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0883   -0.2442    0.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6485   -0.6030    1.7885 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6362   -1.8199    0.5833 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0572   -0.7656    0.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6796    0.6491   -0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9142    1.5126    0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1812    0.6833    0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1167   -0.3599   -0.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9826   -1.3343   -0.8023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5130   -1.4103   -0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9711   -1.1596   -0.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5787   -0.1080   -2.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0661    0.3334   -1.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0709    1.6562    0.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2321    2.0517   -1.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2998    0.8927   -0.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7284    1.8693    0.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9473   -0.0836    1.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6460   -0.7277    1.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2836    0.7631   -1.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8886    0.9479    0.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8838    2.0626    1.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9718    2.2962   -0.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0447    1.3479   -0.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4078    0.2770    1.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1145   -0.8536   -1.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0362    0.1840   -1.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4339   -1.4990   -1.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3725   -2.3183   -0.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9199   -1.3223   -1.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3323   -2.3827    0.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4434   -1.9807   -0.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4666   -0.8941    0.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  4 13  1  0
 13 14  1  0
 14  1  1  0
 12  7  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   13  S   UNK     0       0.000   4.620   0.000  0.00  0.00           S+0
HETATM   14  S   UNK     0       1.334   3.850   0.000  0.00  0.00           S+0
CONECT    1    3    4                                                       
CONECT    2    5    6                                                       
CONECT    3    1    7                                                       
CONECT    4    1    8                                                       
CONECT    5    2    9                                                       
CONECT    6    2   10                                                       
CONECT    7    3   11                                                       
CONECT    8    4   11                                                       
CONECT    9    5   12                                                       
CONECT   10    6   12                                                       
CONECT   11    7    8   13                                                  
CONECT   12    9   10   14                                                  
CONECT   13   11   14                                                       
CONECT   14   12   13                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END

COMPND    HMDB0041448
HETATM    1  C1  UNL     1       3.991   0.082  -1.283  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.365   1.272  -0.613  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.989   0.985  -0.050  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.088  -0.244   0.797  1.00  0.00           C  
HETATM    5  S1  UNL     1       0.648  -0.603   1.788  1.00  0.00           S  
HETATM    6  S2  UNL     1      -0.636  -1.820   0.583  1.00  0.00           S  
HETATM    7  C5  UNL     1      -2.057  -0.766   0.239  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.680   0.649  -0.094  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.914   1.513   0.064  1.00  0.00           C  
HETATM   10  C8  UNL     1      -4.181   0.683   0.094  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.117  -0.360  -0.987  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.983  -1.334  -0.802  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.513  -1.410  -0.085  1.00  0.00           C  
HETATM   14  C12 UNL     1       3.971  -1.160  -0.411  1.00  0.00           C  
HETATM   15  H1  UNL     1       3.579  -0.108  -2.296  1.00  0.00           H  
HETATM   16  H2  UNL     1       5.066   0.333  -1.440  1.00  0.00           H  
HETATM   17  H3  UNL     1       4.071   1.656   0.136  1.00  0.00           H  
HETATM   18  H4  UNL     1       3.232   2.052  -1.403  1.00  0.00           H  
HETATM   19  H5  UNL     1       1.300   0.893  -0.906  1.00  0.00           H  
HETATM   20  H6  UNL     1       1.728   1.869   0.582  1.00  0.00           H  
HETATM   21  H7  UNL     1       2.947  -0.084   1.498  1.00  0.00           H  
HETATM   22  H8  UNL     1      -2.646  -0.728   1.190  1.00  0.00           H  
HETATM   23  H9  UNL     1      -1.284   0.763  -1.131  1.00  0.00           H  
HETATM   24  H10 UNL     1      -0.889   0.948   0.635  1.00  0.00           H  
HETATM   25  H11 UNL     1      -2.884   2.063   1.033  1.00  0.00           H  
HETATM   26  H12 UNL     1      -2.972   2.296  -0.724  1.00  0.00           H  
HETATM   27  H13 UNL     1      -5.045   1.348  -0.159  1.00  0.00           H  
HETATM   28  H14 UNL     1      -4.408   0.277   1.093  1.00  0.00           H  
HETATM   29  H15 UNL     1      -5.114  -0.854  -1.024  1.00  0.00           H  
HETATM   30  H16 UNL     1      -4.036   0.184  -1.962  1.00  0.00           H  
HETATM   31  H17 UNL     1      -2.434  -1.499  -1.764  1.00  0.00           H  
HETATM   32  H18 UNL     1      -3.373  -2.318  -0.481  1.00  0.00           H  
HETATM   33  H19 UNL     1       1.920  -1.322  -1.029  1.00  0.00           H  
HETATM   34  H20 UNL     1       2.332  -2.383   0.389  1.00  0.00           H  
HETATM   35  H21 UNL     1       4.443  -1.981  -0.961  1.00  0.00           H  
HETATM   36  H22 UNL     1       4.467  -0.894   0.540  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4   19   20
CONECT    4    5   13   21
CONECT    5    6
CONECT    6    7
CONECT    7    8   12   22
CONECT    8    9   23   24
CONECT    9   10   25   26
CONECT   10   11   27   28
CONECT   11   12   29   30
CONECT   12   31   32
CONECT   13   14   33   34
CONECT   14   35   36
END

HMDB0041448
     RDKit          3D
Dicyclohexyl disulfide
 36 37  0  0  0  0  0  0  0  0999 V2000
    3.9907    0.0825   -1.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3654    1.2722   -0.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9887    0.9851   -0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0883   -0.2442    0.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6485   -0.6030    1.7885 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6362   -1.8199    0.5833 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0572   -0.7656    0.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6796    0.6491   -0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9142    1.5126    0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1812    0.6833    0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1167   -0.3599   -0.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9826   -1.3343   -0.8023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5130   -1.4103   -0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9711   -1.1596   -0.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5787   -0.1080   -2.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0661    0.3334   -1.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0709    1.6562    0.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2321    2.0517   -1.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2998    0.8927   -0.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7284    1.8693    0.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9473   -0.0836    1.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6460   -0.7277    1.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2836    0.7631   -1.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8886    0.9479    0.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8838    2.0626    1.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9718    2.2962   -0.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0447    1.3479   -0.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4078    0.2770    1.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1145   -0.8536   -1.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0362    0.1840   -1.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4339   -1.4990   -1.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3725   -2.3183   -0.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9199   -1.3223   -1.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3323   -2.3827    0.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4434   -1.9807   -0.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4666   -0.8941    0.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  4 13  1  0
 13 14  1  0
 14  1  1  0
 12  7  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Dicyclohexyl disulphide	Generator
Bis(cyclohexyl) disulfide	HMDB
Bis(cyclohexyl)disulfide	HMDB
Cyclohexyl disulfide	HMDB
Cyclohexyl disulfide (6ci,7ci,8ci)	HMDB
Dicyclohexyldisulphide	HMDB
Disulfide, dicyclohexyl	HMDB
FEMA 3448	HMDB
Pyromellitic diimide	HMDB
(Cyclohexyldisulphanyl)cyclohexane	Generator

Chemical Formula

C₁₂H₂₂S₂

Average Molecular Weight

230.433

Monoisotopic Molecular Weight

230.116292084

IUPAC Name

(cyclohexyldisulfanyl)cyclohexane

Traditional Name

dicyclohexyl disulfide

CAS Registry Number

2550-40-5

SMILES

C1CCC(CC1)SSC1CCCCC1

InChI Identifier

InChI=1S/C12H22S2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h11-12H,1-10H2

InChI Key

ODHAQPXNQDBHSH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dialkyldisulfides. These are organic compounds containing a disulfide group R-SS-R' where R and R' are both alkyl groups.

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Organic disulfides

Sub Class

Dialkyldisulfides

Direct Parent

Dialkyldisulfides

Alternative Parents

Substituents

Dialkyldisulfide
Sulfenyl compound
Hydrocarbon derivative
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Cellular substructure

Membrane (HMDB: HMDB0041448)
Cell membrane (HMDB: HMDB0041448)

Source

Exogenous

Exogenous (HMDB: HMDB0041448)

Food

Food (HMDB: HMDB0041448)

Process

Not Available

Role

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0041448)

Biological role

Nutrient (HMDB: HMDB0041448)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	162.00 to 163.00 °C. @ 6.00 mm Hg	The Good Scents Company Information System
Water Solubility	0.1 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	6.094 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0018 g/L	ALOGPS
logP	6.16	ALOGPS
logP	4.85	ChemAxon
logS	-5.1	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	69.06 m³·mol⁻¹	ChemAxon
Polarizability	27.58 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	153.893	31661259
DarkChem	[M-H]-	150.41	31661259
DeepCCS	[M+H]+	152.863	30932474
DeepCCS	[M-H]-	150.171	30932474
DeepCCS	[M-2H]-	185.987	30932474
DeepCCS	[M+Na]+	161.567	30932474
AllCCS	[M+H]+	157.1	32859911
AllCCS	[M+H-H2O]+	153.6	32859911
AllCCS	[M+NH4]+	160.4	32859911
AllCCS	[M+Na]+	161.3	32859911
AllCCS	[M-H]-	153.7	32859911
AllCCS	[M+Na-2H]-	154.5	32859911
AllCCS	[M+HCOO]-	155.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	6.85 minutes	32390414
Predicted by Siyang on May 30, 2022	18.4605 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.84 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2496.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	590.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	226.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	349.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	399.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	740.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	666.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	127.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1680.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	550.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1541.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	518.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	420.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	671.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	709.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	55.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dicyclohexyl disulfide	C1CCC(CC1)SSC1CCCCC1	2299.2	Standard polar	33892256
Dicyclohexyl disulfide	C1CCC(CC1)SSC1CCCCC1	1782.2	Standard non polar	33892256
Dicyclohexyl disulfide	C1CCC(CC1)SSC1CCCCC1	1854.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Dicyclohexyl disulfide GC-MS (Non-derivatized) - 70eV, Positive	splash10-001l-9410000000-6e7584587cd3d985a398	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dicyclohexyl disulfide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dicyclohexyl disulfide 10V, Positive-QTOF	splash10-001i-4490000000-98102cebc2c48d74b22e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dicyclohexyl disulfide 20V, Positive-QTOF	splash10-001i-6970000000-9c5e41eec7e5e3300c3e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dicyclohexyl disulfide 40V, Positive-QTOF	splash10-052f-9000000000-c773fdf031360621bcb0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dicyclohexyl disulfide 10V, Negative-QTOF	splash10-004i-1190000000-572ef3032d9c393ac8dd	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dicyclohexyl disulfide 20V, Negative-QTOF	splash10-02vi-2920000000-35003422e7dc6bd6e249	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dicyclohexyl disulfide 40V, Negative-QTOF	splash10-001i-9810000000-561b48109493ef7c6e95	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dicyclohexyl disulfide 10V, Negative-QTOF	splash10-016r-0930000000-d549aea2e5055fa25e87	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dicyclohexyl disulfide 20V, Negative-QTOF	splash10-014i-0900000000-c8783571bbdc96ceac31	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dicyclohexyl disulfide 40V, Negative-QTOF	splash10-03di-3910000000-6d66ff290e931ac6e329	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dicyclohexyl disulfide 10V, Positive-QTOF	splash10-00ls-2930000000-9317e7a7cd91b0449dc4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dicyclohexyl disulfide 20V, Positive-QTOF	splash10-001i-9320000000-9ae826bb8d12d24921d6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dicyclohexyl disulfide 40V, Positive-QTOF	splash10-00lr-9400000000-c93c2d5ce4ad476d715d	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB021401

KNApSAcK ID

Not Available

Chemspider ID

16423

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

17356

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1010211

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Dicyclohexyl disulfide (HMDB0041448)

MOL for HMDB0041448 (Dicyclohexyl disulfide)

3D MOL for HMDB0041448 (Dicyclohexyl disulfide)

3D SDF for HMDB0041448 (Dicyclohexyl disulfide)

3D-SDF for HMDB0041448 (Dicyclohexyl disulfide)

PDB for HMDB0041448 (Dicyclohexyl disulfide)

3D PDB for HMDB0041448 (Dicyclohexyl disulfide)

SMILES for HMDB0041448 (Dicyclohexyl disulfide)

INCHI for HMDB0041448 (Dicyclohexyl disulfide)

Structure for HMDB0041448 (Dicyclohexyl disulfide)

3D Structure for HMDB0041448 (Dicyclohexyl disulfide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra