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Showing metabocard for Diethyl sulfide (HMDB0031666)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:44:44 UTC
Update Date2023-02-21 17:21:09 UTC
HMDB IDHMDB0031666
Secondary Accession Numbers
  • HMDB31666
Metabolite Identification
Common NameDiethyl sulfide
DescriptionDiethyl sulfide is found in alcoholic beverages. Diethyl sulfide is a food additive listed in the EAFUS food Additive Database (Jan 2001). Diethyl sulfide is found in various foods and brandies. Diethyl sulfide is a food flavour ingredient. Diethyl sulfide is a clear, flammable chemical compound with a pungent garlic-like odor. It has the chemical formula C4H10S. It is prepared by treating ethanol with concentrated sulfuric acid, partially neutralizing the new solution with sodium carbonate, then distilling the resulting sodium ethyl sulfate in a solution containing potassium sulfide
Structure
Data?1677000069
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031666 (Diethyl sulfide)

  Mrv1652305271900092D          

  5  4  0  0  0  0            999 V2000
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
M  END
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3D MOL for HMDB0031666 (Diethyl sulfide)

HMDB0031666
     RDKit          3D
Diethyl sulfide
 15 14  0  0  0  0  0  0  0  0999 V2000
   -2.2370   -0.0517   -0.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4673    0.6094    0.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1813    1.0266    0.2786 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.4906   -0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5666   -0.0376   -0.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3479    0.6569   -1.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2190   -0.3940    0.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7029   -0.9752   -0.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4527   -0.0190    1.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9803    1.5652    1.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0411   -1.2257    0.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7783   -0.9878   -1.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0349   -0.0400    0.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5950    1.0163   -0.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0829   -0.6528   -1.0446 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
  1  6  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  2 10  1  0
  4 11  1  0
  4 12  1  0
  5 13  1  0
  5 14  1  0
  5 15  1  0
M  END
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3D SDF for HMDB0031666 (Diethyl sulfide)

  Mrv1652305271900092D          

  5  4  0  0  0  0            999 V2000
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031666

> <DATABASE_NAME>
hmdb

> <SMILES>
CCSCC

> <INCHI_IDENTIFIER>
InChI=1S/C4H10S/c1-3-5-4-2/h3-4H2,1-2H3

> <INCHI_KEY>
LJSQFQKUNVCTIA-UHFFFAOYSA-N

> <FORMULA>
C4H10S

> <MOLECULAR_WEIGHT>
90.187

> <EXACT_MASS>
90.05032101

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
11.269903241346634

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(ethylsulfanyl)ethane

> <ALOGPS_LOGP>
2.46

> <JCHEM_LOGP>
1.7296394823333334

> <ALOGPS_LOGS>
-1.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
28.487299999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.87e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl sulfide

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0031666 (Diethyl sulfide)

HMDB0031666
     RDKit          3D
Diethyl sulfide
 15 14  0  0  0  0  0  0  0  0999 V2000
   -2.2370   -0.0517   -0.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4673    0.6094    0.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1813    1.0266    0.2786 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.4906   -0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5666   -0.0376   -0.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3479    0.6569   -1.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2190   -0.3940    0.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7029   -0.9752   -0.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4527   -0.0190    1.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9803    1.5652    1.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0411   -1.2257    0.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7783   -0.9878   -1.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0349   -0.0400    0.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5950    1.0163   -0.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0829   -0.6528   -1.0446 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
  1  6  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  2 10  1  0
  4 11  1  0
  4 12  1  0
  5 13  1  0
  5 14  1  0
  5 15  1  0
M  END
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PDB for HMDB0031666 (Diethyl sulfide)

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      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    5  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    5                                                       
CONECT    5    3    4                                                       
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END
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3D PDB for HMDB0031666 (Diethyl sulfide)

COMPND    HMDB0031666
HETATM    1  C1  UNL     1      -2.237  -0.052  -0.243  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.467   0.609   0.881  1.00  0.00           C  
HETATM    3  S1  UNL     1       0.181   1.027   0.279  1.00  0.00           S  
HETATM    4  C3  UNL     1       1.127  -0.491  -0.080  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.567  -0.038  -0.292  1.00  0.00           C  
HETATM    6  H1  UNL     1      -2.348   0.657  -1.078  1.00  0.00           H  
HETATM    7  H2  UNL     1      -3.219  -0.394   0.170  1.00  0.00           H  
HETATM    8  H3  UNL     1      -1.703  -0.975  -0.569  1.00  0.00           H  
HETATM    9  H4  UNL     1      -1.453  -0.019   1.786  1.00  0.00           H  
HETATM   10  H5  UNL     1      -1.980   1.565   1.102  1.00  0.00           H  
HETATM   11  H6  UNL     1       1.041  -1.226   0.735  1.00  0.00           H  
HETATM   12  H7  UNL     1       0.778  -0.988  -1.010  1.00  0.00           H  
HETATM   13  H8  UNL     1       3.035  -0.040   0.703  1.00  0.00           H  
HETATM   14  H9  UNL     1       2.595   1.016  -0.664  1.00  0.00           H  
HETATM   15  H10 UNL     1       3.083  -0.653  -1.045  1.00  0.00           H  
CONECT    1    2    6    7    8
CONECT    2    3    9   10
CONECT    3    4
CONECT    4    5   11   12
CONECT    5   13   14   15
END
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SMILES for HMDB0031666 (Diethyl sulfide)

CCSCC
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INCHI for HMDB0031666 (Diethyl sulfide)

InChI=1S/C4H10S/c1-3-5-4-2/h3-4H2,1-2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
Chemical FormulaC4H10S
Average Molecular Weight90.187
Monoisotopic Molecular Weight90.05032101
IUPAC Name(ethylsulfanyl)ethane
Traditional Nameethyl sulfide
CAS Registry Number352-93-2
SMILES
CCSCC
InChI Identifier
InChI=1S/C4H10S/c1-3-5-4-2/h3-4H2,1-2H3
InChI KeyLJSQFQKUNVCTIA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dialkylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two alkyl groups.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThioethers
Sub ClassDialkylthioethers
Direct ParentDialkylthioethers
Alternative Parents
Substituents
  • Dialkylthioether
  • Sulfenyl compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
RoleNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-102.05 °CNot Available
Boiling Point90.00 to 93.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility3.13 mg/mL at 20 °CNot Available
LogP1.95Not Available
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 IDFDB008326
KNApSAcK IDC00050410
Chemspider ID9233
KEGG Compound IDC02272
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkDiethyl_sulfide
METLIN IDNot Available
PubChem Compound9609
PDB IDNot Available
ChEBI ID27710
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1042391
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.. .