Showing metabocard for Diethylsulfide (MMDBc0033624)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:56:22 UTC
Update Date2024-04-30 20:13:55 UTC
Metabolite IDMMDBc0033624
Metabolite Identification
Common NameDiethylsulfide
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
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fecd55363e8>


  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 #<Metabolite:0x00007fecd55363e8>

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 #<Metabolite:0x00007fecd55363e8>


  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>
MMDBc0033624

> <DATABASE_NAME>
MIME

> <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 #<Metabolite:0x00007fecd55363e8>

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 #<Metabolite:0x00007fecd55363e8>

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 #<Metabolite:0x00007fecd55363e8>

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 #<Metabolite:0x00007fecd55363e8>

CCSCC
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INCHI for #<Metabolite:0x00007fecd55363e8>

InChI=1S/C4H10S/c1-3-5-4-2/h3-4H2,1-2H3
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Synonyms
ValueSource
(C2H5)2SChEBI
1,1'-ThiobisethaneChEBI
1-(Ethylsulfanyl)ethaneChEBI
3-ThiapentaneChEBI
Diethyl sulphideChEBI
Diethyl thioetherChEBI
DiethylthioetherChEBI
Ethyl monosulfideChEBI
Ethyl sulfideChEBI
Ethyl thioetherChEBI
EthylthioethaneChEBI
Thioethyl etherChEBI
1-(Ethylsulphanyl)ethaneGenerator
Ethyl monosulphideGenerator
Ethyl sulphideGenerator
EthylsulphanylethaneGenerator, HMDB
Diethyl sulfideGenerator
(C2-C7) AlkyldisulfidesHMDB
1,1'-Thiobis-ethaneHMDB
1,1'-Thiobisethane, 9ciHMDB
1,1'-ThiodiethaneHMDB
1,1-ThiobisethaneHMDB
DiethylsulfidHMDB
Disulfides, C2-7-alkylHMDB
Ethyl sulfide, 8ciHMDB
Ethylsulfanyl-ethaneHMDB
FEMA 3825HMDB
SulfodorHMDB
Molecular FormulaC4H10S
Average Mass90.187
Monoisotopic Mass90.05032101
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