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Showing metabocard for Diethyl disulfide (HMDB0029572)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:31:13 UTC
Update Date2023-02-21 17:18:49 UTC
HMDB IDHMDB0029572
Secondary Accession Numbers
  • HMDB29572
Metabolite Identification
Common NameDiethyl disulfide
DescriptionDiethyl disulfide, also known as 1,1'-dithiodiethane or 3,4-dithiahexane, 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. Diethyl disulfide is possibly neutral. Diethyl disulfide is a garlic and greasy tasting compound. Diethyl disulfide has been detected, but not quantified, in cabbages and fruits.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029572 (Diethyl disulfide)

  Mrv1652305271900092D          

  6  5  0  0  0  0            999 V2000
   -1.0738   -0.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3298   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3298    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3298    0.8258    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0738    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0738   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
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3D MOL for HMDB0029572 (Diethyl disulfide)

HMDB0029572
     RDKit          3D
Diethyl disulfide
 16 15  0  0  0  0  0  0  0  0999 V2000
    3.1419    0.3385   -0.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8472   -0.3471   -0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8011   -0.6165   -1.4737 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1095    0.2761   -1.2794 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1309   -0.5731   -0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9020    0.5090    0.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5705   -0.0402   -1.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9688    1.4227   -0.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8607    0.0704    0.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2755    0.2662    0.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0790   -1.3531    0.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7971   -1.3267   -0.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3994   -1.0266    0.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7172    0.8470    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2838    0.1758    1.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2049    1.3777    0.7784 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
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
  5 12  1  0
  5 13  1  0
  6 14  1  0
  6 15  1  0
  6 16  1  0
M  END
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3D SDF for HMDB0029572 (Diethyl disulfide)

  Mrv1652305271900092D          

  6  5  0  0  0  0            999 V2000
   -1.0738   -0.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3298   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3298    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3298    0.8258    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0738    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0738   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029572

> <DATABASE_NAME>
hmdb

> <SMILES>
CCSSCC

> <INCHI_IDENTIFIER>
InChI=1S/C4H10S2/c1-3-5-6-4-2/h3-4H2,1-2H3

> <INCHI_KEY>
CETBSQOFQKLHHZ-UHFFFAOYSA-N

> <FORMULA>
C4H10S2

> <MOLECULAR_WEIGHT>
122.252

> <EXACT_MASS>
122.0223917

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
13.939819879117602

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(ethyldisulfanyl)ethane

> <ALOGPS_LOGP>
2.44

> <JCHEM_LOGP>
2.0122231059999995

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
36.5888

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diethyl disulfide

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0029572 (Diethyl disulfide)

HMDB0029572
     RDKit          3D
Diethyl disulfide
 16 15  0  0  0  0  0  0  0  0999 V2000
    3.1419    0.3385   -0.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8472   -0.3471   -0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8011   -0.6165   -1.4737 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1095    0.2761   -1.2794 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1309   -0.5731   -0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9020    0.5090    0.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5705   -0.0402   -1.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9688    1.4227   -0.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8607    0.0704    0.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2755    0.2662    0.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0790   -1.3531    0.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7971   -1.3267   -0.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3994   -1.0266    0.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7172    0.8470    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2838    0.1758    1.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2049    1.3777    0.7784 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
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
  5 12  1  0
  5 13  1  0
  6 14  1  0
  6 15  1  0
  6 16  1  0
M  END
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PDB for HMDB0029572 (Diethyl disulfide)

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0      -2.004  -1.541   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.616  -0.770   0.000  0.00  0.00           C+0
HETATM    3  S   UNK     0      -0.616   0.770   0.000  0.00  0.00           S+0
HETATM    4  S   UNK     0       0.616   1.541   0.000  0.00  0.00           S+0
HETATM    5  C   UNK     0       2.004   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.004  -0.770   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for HMDB0029572 (Diethyl disulfide)

COMPND    HMDB0029572
HETATM    1  C1  UNL     1       3.142   0.339  -0.355  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.847  -0.347  -0.027  1.00  0.00           C  
HETATM    3  S1  UNL     1       0.801  -0.617  -1.474  1.00  0.00           S  
HETATM    4  S2  UNL     1      -1.109   0.276  -1.279  1.00  0.00           S  
HETATM    5  C3  UNL     1      -2.131  -0.573  -0.027  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.902   0.509   0.705  1.00  0.00           C  
HETATM    7  H1  UNL     1       3.571  -0.040  -1.290  1.00  0.00           H  
HETATM    8  H2  UNL     1       2.969   1.423  -0.334  1.00  0.00           H  
HETATM    9  H3  UNL     1       3.861   0.070   0.458  1.00  0.00           H  
HETATM   10  H4  UNL     1       1.276   0.266   0.701  1.00  0.00           H  
HETATM   11  H5  UNL     1       2.079  -1.353   0.399  1.00  0.00           H  
HETATM   12  H6  UNL     1      -2.797  -1.327  -0.481  1.00  0.00           H  
HETATM   13  H7  UNL     1      -1.399  -1.027   0.688  1.00  0.00           H  
HETATM   14  H8  UNL     1      -3.717   0.847   0.016  1.00  0.00           H  
HETATM   15  H9  UNL     1      -3.284   0.176   1.685  1.00  0.00           H  
HETATM   16  H10 UNL     1      -2.205   1.378   0.778  1.00  0.00           H  
CONECT    1    2    7    8    9
CONECT    2    3   10   11
CONECT    3    4
CONECT    4    5
CONECT    5    6   12   13
CONECT    6   14   15   16
END
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SMILES for HMDB0029572 (Diethyl disulfide)

CCSSCC
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INCHI for HMDB0029572 (Diethyl disulfide)

InChI=1S/C4H10S2/c1-3-5-6-4-2/h3-4H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Diethyl disulphideGenerator
1,1'-DithiodiethaneHMDB
1-(Ethyldisulfanyl)ethaneHMDB
3,4-DithiahexaneHMDB
Disulfide, diethylHMDB
Ethyl disulfide (8ci)HMDB
Ethyl disulphideHMDB
Ethyldisulfanyl-ethaneHMDB
EthyldithioethaneHMDB
(Ethyldisulphanyl)ethaneGenerator
Chemical FormulaC4H10S2
Average Molecular Weight122.252
Monoisotopic Molecular Weight122.0223917
IUPAC Name(ethyldisulfanyl)ethane
Traditional Namediethyl disulfide
CAS Registry Number110-81-6
SMILES
CCSSCC
InChI Identifier
InChI=1S/C4H10S2/c1-3-5-6-4-2/h3-4H2,1-2H3
InChI KeyCETBSQOFQKLHHZ-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 acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
RoleNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-101.5 °CNot Available
Boiling Point152.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.3 mg/mL at 25 °CNot Available
LogP3.169 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB000727
KNApSAcK IDC00050438
Chemspider ID7786
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound8077
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1042351
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.. .