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Showing metabocard for Dibutyl sulfide (HMDB0031660)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:44:42 UTC
Update Date2023-02-21 17:21:09 UTC
HMDB IDHMDB0031660
Secondary Accession Numbers
  • HMDB31660
Metabolite Identification
Common NameDibutyl sulfide
DescriptionDibutyl sulfide 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. Dibutyl sulfide is a geranium, grassy, and green tasting compound. Dibutyl sulfide has been detected, but not quantified in, several different foods, such as brassicas, cabbages (Brassica oleracea var. capitata), common mushrooms (Agaricus bisporus), mushrooms, and oyster mushrooms (Pleurotus ostreatus). This could make dibutyl sulfide a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Dibutyl sulfide.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031660 (Dibutyl sulfide)

  Mrv0541 05061306032D          

  9  8  0  0  0  0            999 V2000
   -2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.0164    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
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
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3D MOL for HMDB0031660 (Dibutyl sulfide)

HMDB0031660
     RDKit          3D
Dibutyl sulfide
 27 26  0  0  0  0  0  0  0  0999 V2000
   -4.3693    0.5656    0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8806    0.5555    0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3446   -0.1247    1.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8099   -0.1348    1.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4251   -1.0779   -0.2844 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3464   -1.1783   -0.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7747    0.2596   -0.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2536    0.3305   -1.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0481   -0.1271   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8243    1.4039   -0.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7308   -0.4023   -0.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6562    0.6456    1.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4839    0.0465   -0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4542    1.5980   -0.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7027    0.4513    2.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7443   -1.1528    1.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4497   -0.6096    2.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4687    0.9126    1.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9076   -1.5966    0.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4813   -1.7798   -1.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1876    0.5528   -1.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4841    0.8602   -0.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4934   -0.3134   -2.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5301    1.3687   -1.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1354    0.0168   -0.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7946    0.4268    0.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9075   -1.2287    0.1419 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
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
  9 27  1  0
M  END
Download

3D SDF for HMDB0031660 (Dibutyl sulfide)

  Mrv0541 05061306032D          

  9  8  0  0  0  0            999 V2000
   -2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.0164    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
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031660

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCSCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C8H18S/c1-3-5-7-9-8-6-4-2/h3-8H2,1-2H3

> <INCHI_KEY>
HTIRHQRTDBPHNZ-UHFFFAOYSA-N

> <FORMULA>
C8H18S

> <MOLECULAR_WEIGHT>
146.294

> <EXACT_MASS>
146.112921266

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
19.742268381190897

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(butylsulfanyl)butane

> <ALOGPS_LOGP>
4.25

> <JCHEM_LOGP>
3.6638216023333334

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
46.7373

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
di-n-butyl sulfide

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0031660 (Dibutyl sulfide)

HMDB0031660
     RDKit          3D
Dibutyl sulfide
 27 26  0  0  0  0  0  0  0  0999 V2000
   -4.3693    0.5656    0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8806    0.5555    0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3446   -0.1247    1.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8099   -0.1348    1.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4251   -1.0779   -0.2844 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3464   -1.1783   -0.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7747    0.2596   -0.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2536    0.3305   -1.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0481   -0.1271   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8243    1.4039   -0.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7308   -0.4023   -0.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6562    0.6456    1.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4839    0.0465   -0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4542    1.5980   -0.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7027    0.4513    2.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7443   -1.1528    1.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4497   -0.6096    2.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4687    0.9126    1.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9076   -1.5966    0.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4813   -1.7798   -1.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1876    0.5528   -1.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4841    0.8602   -0.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4934   -0.3134   -2.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5301    1.3687   -1.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1354    0.0168   -0.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7946    0.4268    0.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9075   -1.2287    0.1419 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
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
  9 27  1  0
M  END
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PDB for HMDB0031660 (Dibutyl sulfide)

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      -4.414  -1.897   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.256  -1.897   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.922  -2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.746  -1.897   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.588  -1.897   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.413  -2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.255  -2.667   0.000  0.00  0.00           C+0
HETATM    9  S   UNK     0       0.921  -1.897   0.000  0.00  0.00           S+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6    9                                                       
CONECT    9    7    8                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0031660 (Dibutyl sulfide)

COMPND    HMDB0031660
HETATM    1  C1  UNL     1      -4.369   0.566   0.098  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.881   0.555   0.025  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.345  -0.125   1.293  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.810  -0.135   1.214  1.00  0.00           C  
HETATM    5  S1  UNL     1      -0.425  -1.078  -0.284  1.00  0.00           S  
HETATM    6  C5  UNL     1       1.346  -1.178  -0.595  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.775   0.260  -0.920  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.254   0.330  -1.201  1.00  0.00           C  
HETATM    9  C8  UNL     1       4.048  -0.127  -0.012  1.00  0.00           C  
HETATM   10  H1  UNL     1      -4.824   1.404  -0.434  1.00  0.00           H  
HETATM   11  H2  UNL     1      -4.731  -0.402  -0.347  1.00  0.00           H  
HETATM   12  H3  UNL     1      -4.656   0.646   1.177  1.00  0.00           H  
HETATM   13  H4  UNL     1      -2.484   0.047  -0.894  1.00  0.00           H  
HETATM   14  H5  UNL     1      -2.454   1.598  -0.034  1.00  0.00           H  
HETATM   15  H6  UNL     1      -2.703   0.451   2.145  1.00  0.00           H  
HETATM   16  H7  UNL     1      -2.744  -1.153   1.272  1.00  0.00           H  
HETATM   17  H8  UNL     1      -0.450  -0.610   2.140  1.00  0.00           H  
HETATM   18  H9  UNL     1      -0.469   0.913   1.143  1.00  0.00           H  
HETATM   19  H10 UNL     1       1.908  -1.597   0.259  1.00  0.00           H  
HETATM   20  H11 UNL     1       1.481  -1.780  -1.510  1.00  0.00           H  
HETATM   21  H12 UNL     1       1.188   0.553  -1.813  1.00  0.00           H  
HETATM   22  H13 UNL     1       1.484   0.860  -0.041  1.00  0.00           H  
HETATM   23  H14 UNL     1       3.493  -0.313  -2.086  1.00  0.00           H  
HETATM   24  H15 UNL     1       3.530   1.369  -1.460  1.00  0.00           H  
HETATM   25  H16 UNL     1       5.135   0.017  -0.188  1.00  0.00           H  
HETATM   26  H17 UNL     1       3.795   0.427   0.910  1.00  0.00           H  
HETATM   27  H18 UNL     1       3.907  -1.229   0.142  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3   13   14
CONECT    3    4   15   16
CONECT    4    5   17   18
CONECT    5    6
CONECT    6    7   19   20
CONECT    7    8   21   22
CONECT    8    9   23   24
CONECT    9   25   26   27
END
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SMILES for HMDB0031660 (Dibutyl sulfide)

CCCCSCCCC
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INCHI for HMDB0031660 (Dibutyl sulfide)

InChI=1S/C8H18S/c1-3-5-7-9-8-6-4-2/h3-8H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
Chemical FormulaC8H18S
Average Molecular Weight146.294
Monoisotopic Molecular Weight146.112921266
IUPAC Name1-(butylsulfanyl)butane
Traditional Namedi-n-butyl sulfide
CAS Registry Number544-40-1
SMILES
CCCCSCCCC
InChI Identifier
InChI=1S/C8H18S/c1-3-5-7-9-8-6-4-2/h3-8H2,1-2H3
InChI KeyHTIRHQRTDBPHNZ-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 DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-80 °CNot Available
Boiling Point182.00 to 189.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility39.35 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.034 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
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 IDFDB008320
KNApSAcK IDNot Available
Chemspider ID10536
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11002
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1018851
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.. .