Hmdb loader

Showing metabocard for Dicyclohexyl disulfide (HMDB0041448)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 03:08:09 UTC
Update Date2022-03-07 02:57:01 UTC
HMDB IDHMDB0041448
Secondary Accession Numbers
  • HMDB41448
Metabolite Identification
Common NameDicyclohexyl disulfide
DescriptionDicyclohexyl 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
Data?1563863664
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0041448 (Dicyclohexyl disulfide)


  Mrv0541 05061312402D          

 14 15  0  0  0  0            999 V2000
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  1  0  0  0  0
M  END
Download

3D MOL for HMDB0041448 (Dicyclohexyl disulfide)

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
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3D SDF for HMDB0041448 (Dicyclohexyl disulfide)


  Mrv0541 05061312402D          

 14 15  0  0  0  0            999 V2000
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041448

> <DATABASE_NAME>
hmdb

> <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

> <FORMULA>
C12H22S2

> <MOLECULAR_WEIGHT>
230.433

> <EXACT_MASS>
230.116292084

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
27.575718246479084

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(cyclohexyldisulfanyl)cyclohexane

> <ALOGPS_LOGP>
6.16

> <JCHEM_LOGP>
4.845499791333333

> <ALOGPS_LOGS>
-5.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
69.0644

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.78e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dicyclohexyl disulfide

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0041448 (Dicyclohexyl disulfide)

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
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PDB for HMDB0041448 (Dicyclohexyl disulfide)

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
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3D PDB for HMDB0041448 (Dicyclohexyl disulfide)

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
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SMILES for HMDB0041448 (Dicyclohexyl disulfide)

C1CCC(CC1)SSC1CCCCC1
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INCHI for HMDB0041448 (Dicyclohexyl disulfide)

InChI=1S/C12H22S2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h11-12H,1-10H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Dicyclohexyl disulphideGenerator
Bis(cyclohexyl) disulfideHMDB
Bis(cyclohexyl)disulfideHMDB
Cyclohexyl disulfideHMDB
Cyclohexyl disulfide (6ci,7ci,8ci)HMDB
DicyclohexyldisulphideHMDB
Disulfide, dicyclohexylHMDB
FEMA 3448HMDB
Pyromellitic diimideHMDB
(Cyclohexyldisulphanyl)cyclohexaneGenerator
Chemical FormulaC12H22S2
Average Molecular Weight230.433
Monoisotopic Molecular Weight230.116292084
IUPAC Name(cyclohexyldisulfanyl)cyclohexane
Traditional Namedicyclohexyl disulfide
CAS Registry Number2550-40-5
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 KeyODHAQPXNQDBHSH-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.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassOrganic disulfides
Sub ClassDialkyldisulfides
Direct ParentDialkyldisulfides
Alternative Parents
Substituents
  • Dialkyldisulfide
  • Sulfenyl compound
  • Hydrocarbon derivative
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point162.00 to 163.00 °C. @ 6.00 mm HgThe Good Scents Company Information System
Water Solubility0.1 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP6.094 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0018 g/LALOGPS
logP6.16ALOGPS
logP4.85ChemAxon
logS-5.1ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity69.06 m³·mol⁻¹ChemAxon
Polarizability27.58 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+153.89331661259
DarkChem[M-H]-150.4131661259
DeepCCS[M+H]+152.86330932474
DeepCCS[M-H]-150.17130932474
DeepCCS[M-2H]-185.98730932474
DeepCCS[M+Na]+161.56730932474
AllCCS[M+H]+157.132859911
AllCCS[M+H-H2O]+153.632859911
AllCCS[M+NH4]+160.432859911
AllCCS[M+Na]+161.332859911
AllCCS[M-H]-153.732859911
AllCCS[M+Na-2H]-154.532859911
AllCCS[M+HCOO]-155.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Dicyclohexyl disulfideC1CCC(CC1)SSC1CCCCC12299.2Standard polar33892256
Dicyclohexyl disulfideC1CCC(CC1)SSC1CCCCC11782.2Standard non polar33892256
Dicyclohexyl disulfideC1CCC(CC1)SSC1CCCCC11854.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Dicyclohexyl disulfide GC-MS (Non-derivatized) - 70eV, Positivesplash10-001l-9410000000-6e7584587cd3d985a3982017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dicyclohexyl disulfide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dicyclohexyl disulfide 10V, Positive-QTOFsplash10-001i-4490000000-98102cebc2c48d74b22e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dicyclohexyl disulfide 20V, Positive-QTOFsplash10-001i-6970000000-9c5e41eec7e5e3300c3e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dicyclohexyl disulfide 40V, Positive-QTOFsplash10-052f-9000000000-c773fdf031360621bcb02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dicyclohexyl disulfide 10V, Negative-QTOFsplash10-004i-1190000000-572ef3032d9c393ac8dd2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dicyclohexyl disulfide 20V, Negative-QTOFsplash10-02vi-2920000000-35003422e7dc6bd6e2492016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dicyclohexyl disulfide 40V, Negative-QTOFsplash10-001i-9810000000-561b48109493ef7c6e952016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dicyclohexyl disulfide 10V, Negative-QTOFsplash10-016r-0930000000-d549aea2e5055fa25e872021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dicyclohexyl disulfide 20V, Negative-QTOFsplash10-014i-0900000000-c8783571bbdc96ceac312021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dicyclohexyl disulfide 40V, Negative-QTOFsplash10-03di-3910000000-6d66ff290e931ac6e3292021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dicyclohexyl disulfide 10V, Positive-QTOFsplash10-00ls-2930000000-9317e7a7cd91b0449dc42021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dicyclohexyl disulfide 20V, Positive-QTOFsplash10-001i-9320000000-9ae826bb8d12d24921d62021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dicyclohexyl disulfide 40V, Positive-QTOFsplash10-00lr-9400000000-c93c2d5ce4ad476d715d2021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB021401
KNApSAcK IDNot Available
Chemspider ID16423
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound17356
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1010211
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .