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Showing metabocard for Ethyl isopropyl sulfide (HMDB0303106)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 23:21:56 UTC
Update Date2021-09-23 23:21:56 UTC
HMDB IDHMDB0303106
Secondary Accession NumbersNone
Metabolite Identification
Common NameEthyl isopropyl sulfide
DescriptionEthyl isopropyl sulfide is a member of the class of compounds known as dialkylthioethers. Dialkylthioethers are organosulfur compounds containing a thioether group that is substituted by two alkyl groups. Ethyl isopropyl sulfide can be found in ginger, which makes ethyl isopropyl sulfide a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303106 (Ethyl isopropyl sulfide)


  Mrv0541 02241220432D          

  6  5  0  0  0  0            999 V2000
    0.8251    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5396    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2541    0.0000    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
  2  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
Download

3D MOL for HMDB0303106 (Ethyl isopropyl sulfide)

HMDB0303106
     RDKit          3D
Ethyl isopropyl sulfide
 18 17  0  0  0  0  0  0  0  0999 V2000
    2.9989   -0.2148   -0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5904   -0.6791    0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5660    0.7792    0.4522 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1719    0.4212    0.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0210    1.4998    0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5929   -0.9331    0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3996    0.4637    0.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6824   -1.0582   -0.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9221    0.3878   -1.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6793   -1.2912    1.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2824   -1.3534   -0.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4091    0.4548    1.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0016    1.4797   -1.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5997    2.4927    0.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0644    1.3643    0.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8710   -0.8622   -0.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8531   -1.7220    0.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5366   -1.2292    0.7369 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
  4  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
  4 12  1  0
  5 13  1  0
  5 14  1  0
  5 15  1  0
  6 16  1  0
  6 17  1  0
  6 18  1  0
M  END
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3D SDF for HMDB0303106 (Ethyl isopropyl sulfide)


  Mrv0541 02241220432D          

  6  5  0  0  0  0            999 V2000
    0.8251    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5396    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2541    0.0000    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
  2  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303106

> <DATABASE_NAME>
hmdb

> <SMILES>
CCSC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C5H12S/c1-4-6-5(2)3/h5H,4H2,1-3H3

> <INCHI_KEY>
NZUQQADVSXWVNW-UHFFFAOYSA-N

> <FORMULA>
C5H12S

> <MOLECULAR_WEIGHT>
104.214

> <EXACT_MASS>
104.065971074

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
13.091576947901851

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(ethylsulfanyl)propane

> <ALOGPS_LOGP>
2.63

> <JCHEM_LOGP>
2.042436542666667

> <ALOGPS_LOGS>
-2.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
32.9553

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl isopropyl sulfide

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0303106 (Ethyl isopropyl sulfide)

HMDB0303106
     RDKit          3D
Ethyl isopropyl sulfide
 18 17  0  0  0  0  0  0  0  0999 V2000
    2.9989   -0.2148   -0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5904   -0.6791    0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5660    0.7792    0.4522 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1719    0.4212    0.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0210    1.4998    0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5929   -0.9331    0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3996    0.4637    0.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6824   -1.0582   -0.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9221    0.3878   -1.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6793   -1.2912    1.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2824   -1.3534   -0.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4091    0.4548    1.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0016    1.4797   -1.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5997    2.4927    0.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0644    1.3643    0.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8710   -0.8622   -0.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8531   -1.7220    0.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5366   -1.2292    0.7369 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
  4  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
  4 12  1  0
  5 13  1  0
  5 14  1  0
  5 15  1  0
  6 16  1  0
  6 17  1  0
  6 18  1  0
M  END
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PDB for HMDB0303106 (Ethyl isopropyl sulfide)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  S   UNK     0       1.540   0.000   0.000  0.00  0.00           S+0
HETATM    2  C   UNK     0       0.206   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.127   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.206   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.208   0.000   0.000  0.00  0.00           C+0
CONECT    1    2    5                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    1    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 HMDB0303106 (Ethyl isopropyl sulfide)

COMPND    HMDB0303106
HETATM    1  C1  UNL     1       2.999  -0.215  -0.084  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.590  -0.679   0.260  1.00  0.00           C  
HETATM    3  S1  UNL     1       0.566   0.779   0.452  1.00  0.00           S  
HETATM    4  C3  UNL     1      -1.172   0.421   0.698  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.021   1.500   0.062  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.593  -0.933   0.211  1.00  0.00           C  
HETATM    7  H1  UNL     1       3.400   0.464   0.691  1.00  0.00           H  
HETATM    8  H2  UNL     1       3.682  -1.058  -0.281  1.00  0.00           H  
HETATM    9  H3  UNL     1       2.922   0.388  -1.024  1.00  0.00           H  
HETATM   10  H4  UNL     1       1.679  -1.291   1.170  1.00  0.00           H  
HETATM   11  H5  UNL     1       1.282  -1.353  -0.555  1.00  0.00           H  
HETATM   12  H6  UNL     1      -1.409   0.455   1.790  1.00  0.00           H  
HETATM   13  H7  UNL     1      -2.002   1.480  -1.037  1.00  0.00           H  
HETATM   14  H8  UNL     1      -1.600   2.493   0.362  1.00  0.00           H  
HETATM   15  H9  UNL     1      -3.064   1.364   0.444  1.00  0.00           H  
HETATM   16  H10 UNL     1      -1.871  -0.862  -0.860  1.00  0.00           H  
HETATM   17  H11 UNL     1      -0.853  -1.722   0.405  1.00  0.00           H  
HETATM   18  H12 UNL     1      -2.537  -1.229   0.737  1.00  0.00           H  
CONECT    1    2    7    8    9
CONECT    2    3   10   11
CONECT    3    4
CONECT    4    5    6   12
CONECT    5   13   14   15
CONECT    6   16   17   18
END
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SMILES for HMDB0303106 (Ethyl isopropyl sulfide)

CCSC(C)C
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INCHI for HMDB0303106 (Ethyl isopropyl sulfide)

InChI=1S/C5H12S/c1-4-6-5(2)3/h5H,4H2,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Ethyl isopropyl sulphideGenerator
Chemical FormulaC5H12S
Average Molecular Weight104.214
Monoisotopic Molecular Weight104.065971074
IUPAC Name2-(ethylsulfanyl)propane
Traditional Nameethyl isopropyl sulfide
CAS Registry NumberNot Available
SMILES
CCSC(C)C
InChI Identifier
InChI=1S/C5H12S/c1-4-6-5(2)3/h5H,4H2,1-3H3
InChI KeyNZUQQADVSXWVNW-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 effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2.63ALOGPS
logP2.04ChemAxon
logS-2.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity32.96 m³·mol⁻¹ChemAxon
Polarizability13.09 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+123.02432859911
AllCCS[M+H-H2O]+118.93832859911
AllCCS[M+Na]+127.93332859911
AllCCS[M+NH4]+126.83432859911
AllCCS[M-H]-136.52532859911
AllCCS[M+Na-2H]-141.35632859911
AllCCS[M+HCOO]-146.67232859911
DeepCCS[M+H]+128.93930932474
DeepCCS[M-H]-126.98730932474
DeepCCS[M-2H]-162.41830932474
DeepCCS[M+Na]+137.01730932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl isopropyl sulfide 10V, Positive-QTOFsplash10-0a4i-3900000000-24639093be0840f19edc2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl isopropyl sulfide 20V, Positive-QTOFsplash10-08fr-9500000000-513b48f42eed14fe65d52016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl isopropyl sulfide 40V, Positive-QTOFsplash10-002f-9000000000-5dce719589049a3e82e22016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl isopropyl sulfide 10V, Negative-QTOFsplash10-0fb9-9500000000-6b5b4e995e6b3d163d162016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl isopropyl sulfide 20V, Negative-QTOFsplash10-004i-9200000000-698938a4b2c1bb9c130d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl isopropyl sulfide 40V, Negative-QTOFsplash10-0059-9000000000-1b0878bceb702ff877972016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl isopropyl sulfide 10V, Positive-QTOFsplash10-0a6r-9700000000-6b1f93e9076491c9b6362021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl isopropyl sulfide 20V, Positive-QTOFsplash10-03di-9200000000-62b8b4a1114cc76943f42021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl isopropyl sulfide 40V, Positive-QTOFsplash10-03fu-9000000000-6bc2518fbfde91a7ac662021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl isopropyl sulfide 10V, Negative-QTOFsplash10-0udi-4900000000-fe47142dcdee8364902e2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl isopropyl sulfide 20V, Negative-QTOFsplash10-056r-9000000000-f7b8a8d5e10d59815e512021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl isopropyl sulfide 40V, Negative-QTOFsplash10-08i0-9000000000-a28fe66386ce910ad3412021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDFDB007797
KNApSAcK IDNot Available
Chemspider ID19957
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21228
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available