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Showing metabocard for Ethyl propyl trisulfide (HMDB0303229)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 00:21:37 UTC
Update Date2021-09-24 00:21:38 UTC
HMDB IDHMDB0303229
Secondary Accession NumbersNone
Metabolite Identification
Common NameEthyl propyl trisulfide
Description1-ethyl-3-propyltrisulfane belongs to the class of organic compounds known as organic trisulfides. These are organosulfur compounds with the general formula RSSSR' (R,R'=alkyl, aryl). Based on a literature review very few articles have been published on 1-ethyl-3-propyltrisulfane.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303229 (Ethyl propyl trisulfide)


  Mrv1533007131513492D          

  8  7  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    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
    3.3809    1.1270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    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
  8  7  1  0  0  0  0
M  END
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3D MOL for HMDB0303229 (Ethyl propyl trisulfide)

HMDB0303229
     RDKit          3D
Ethyl propyl trisulfide
 20 19  0  0  0  0  0  0  0  0999 V2000
   -3.1124   -1.1516   -0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7717   -0.9651    0.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6183   -1.2953   -0.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6963   -0.2350   -1.9240 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3422    1.8014   -1.5189 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7142    2.1992   -1.7175 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5850    1.9738   -0.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6413    0.5702    0.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6957   -0.2006    0.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1260   -1.3328   -1.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7286   -1.9382    0.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7107   -1.6118    1.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5995    0.0798    0.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3146   -1.1022    0.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6936   -2.3516   -0.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1899    2.6849    0.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    2.3014   -0.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4551   -0.1847   -0.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6435    0.3230    0.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8930    0.4353    1.1387 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
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  7 16  1  0
  7 17  1  0
  8 18  1  0
  8 19  1  0
  8 20  1  0
M  END
Download

3D SDF for HMDB0303229 (Ethyl propyl trisulfide)


  Mrv1533007131513492D          

  8  7  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    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
    3.3809    1.1270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    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
  8  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303229

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCSSSCC

> <INCHI_IDENTIFIER>
InChI=1S/C5H12S3/c1-3-5-7-8-6-4-2/h3-5H2,1-2H3

> <INCHI_KEY>
SHEIYCJSZOMHMI-UHFFFAOYSA-N

> <FORMULA>
C5H12S3

> <MOLECULAR_WEIGHT>
168.33

> <EXACT_MASS>
168.010113908

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
18.632136293576497

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-ethyl-3-propyltrisulfane

> <ALOGPS_LOGP>
2.95

> <JCHEM_LOGP>
3.1291440446666665

> <ALOGPS_LOGS>
-2.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
46.86860000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-ethyl-3-propyltrisulfane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0303229 (Ethyl propyl trisulfide)

HMDB0303229
     RDKit          3D
Ethyl propyl trisulfide
 20 19  0  0  0  0  0  0  0  0999 V2000
   -3.1124   -1.1516   -0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7717   -0.9651    0.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6183   -1.2953   -0.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6963   -0.2350   -1.9240 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3422    1.8014   -1.5189 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7142    2.1992   -1.7175 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5850    1.9738   -0.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6413    0.5702    0.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6957   -0.2006    0.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1260   -1.3328   -1.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7286   -1.9382    0.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7107   -1.6118    1.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5995    0.0798    0.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3146   -1.1022    0.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6936   -2.3516   -0.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1899    2.6849    0.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    2.3014   -0.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4551   -0.1847   -0.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6435    0.3230    0.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8930    0.4353    1.1387 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
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  7 16  1  0
  7 17  1  0
  8 18  1  0
  8 19  1  0
  8 20  1  0
M  END
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PDB for HMDB0303229 (Ethyl propyl trisulfide)

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.978   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.645   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    6  S   UNK     0       6.311   2.104   0.000  0.00  0.00           S+0
HETATM    7  S   UNK     0       3.644   2.104   0.000  0.00  0.00           S+0
HETATM    8  S   UNK     0       4.977   1.334   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    8                                                       
CONECT    8    6    7                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0303229 (Ethyl propyl trisulfide)

COMPND    HMDB0303229
HETATM    1  C1  UNL     1      -3.112  -1.152  -0.146  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.772  -0.965   0.477  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.618  -1.295  -0.484  1.00  0.00           C  
HETATM    4  S1  UNL     1      -0.696  -0.235  -1.924  1.00  0.00           S  
HETATM    5  S2  UNL     1      -0.342   1.801  -1.519  1.00  0.00           S  
HETATM    6  S3  UNL     1       1.714   2.199  -1.717  1.00  0.00           S  
HETATM    7  C4  UNL     1       2.585   1.974  -0.169  1.00  0.00           C  
HETATM    8  C5  UNL     1       2.641   0.570   0.329  1.00  0.00           C  
HETATM    9  H1  UNL     1      -3.696  -0.201   0.020  1.00  0.00           H  
HETATM   10  H2  UNL     1      -3.126  -1.333  -1.219  1.00  0.00           H  
HETATM   11  H3  UNL     1      -3.729  -1.938   0.359  1.00  0.00           H  
HETATM   12  H4  UNL     1      -1.711  -1.612   1.378  1.00  0.00           H  
HETATM   13  H5  UNL     1      -1.600   0.080   0.837  1.00  0.00           H  
HETATM   14  H6  UNL     1       0.315  -1.102   0.072  1.00  0.00           H  
HETATM   15  H7  UNL     1      -0.694  -2.352  -0.823  1.00  0.00           H  
HETATM   16  H8  UNL     1       2.190   2.685   0.605  1.00  0.00           H  
HETATM   17  H9  UNL     1       3.658   2.301  -0.305  1.00  0.00           H  
HETATM   18  H10 UNL     1       2.455  -0.185  -0.484  1.00  0.00           H  
HETATM   19  H11 UNL     1       3.644   0.323   0.787  1.00  0.00           H  
HETATM   20  H12 UNL     1       1.893   0.435   1.139  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3   12   13
CONECT    3    4   14   15
CONECT    4    5
CONECT    5    6
CONECT    6    7
CONECT    7    8   16   17
CONECT    8   18   19   20
END
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SMILES for HMDB0303229 (Ethyl propyl trisulfide)

CCCSSSCC
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INCHI for HMDB0303229 (Ethyl propyl trisulfide)

InChI=1S/C5H12S3/c1-3-5-7-8-6-4-2/h3-5H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-Ethyl-3-propyltrisulphaneGenerator
Ethyl propyl trisulphideGenerator
Chemical FormulaC5H12S3
Average Molecular Weight168.33
Monoisotopic Molecular Weight168.010113908
IUPAC Name1-ethyl-3-propyltrisulfane
Traditional Name1-ethyl-3-propyltrisulfane
CAS Registry NumberNot Available
SMILES
CCCSSSCC
InChI Identifier
InChI=1S/C5H12S3/c1-3-5-7-8-6-4-2/h3-5H2,1-2H3
InChI KeySHEIYCJSZOMHMI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organic trisulfides. These are organosulfur compounds with the general formula RSSSR' (R,R'=alkyl, aryl).
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassOrganic trisulfides
Sub ClassNot Available
Direct ParentOrganic trisulfides
Alternative Parents
Substituents
  • Organic trisulfide
  • Sulfenyl compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
DispositionNot Available
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
logP2.95ALOGPS
logP3.13ChemAxon
logS-2.8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity46.87 m³·mol⁻¹ChemAxon
Polarizability18.63 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+131.89932859911
AllCCS[M+H-H2O]+128.2232859911
AllCCS[M+Na]+136.30632859911
AllCCS[M+NH4]+135.3232859911
AllCCS[M-H]-143.25232859911
AllCCS[M+Na-2H]-146.57932859911
AllCCS[M+HCOO]-150.27132859911
DeepCCS[M+H]+136.5430932474
DeepCCS[M-H]-134.37230932474
DeepCCS[M-2H]-169.92730932474
DeepCCS[M+Na]+144.9230932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl propyl trisulfide 10V, Positive-QTOFsplash10-014l-5900000000-48be54df90d43971f1272016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl propyl trisulfide 20V, Positive-QTOFsplash10-03fu-9200000000-2831b0c607b4670666a22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl propyl trisulfide 40V, Positive-QTOFsplash10-002f-9000000000-b505f166698b14a36bc52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl propyl trisulfide 10V, Negative-QTOFsplash10-014r-4900000000-3df0fea692e43a562a3e2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl propyl trisulfide 20V, Negative-QTOFsplash10-01tc-9200000000-a052be2bca564fdcda5a2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl propyl trisulfide 40V, Negative-QTOFsplash10-01ox-9200000000-4795623cde1e4823d4172016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl propyl trisulfide 10V, Positive-QTOFsplash10-054o-9200000000-0ed844b16e0c98ea8a4d2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl propyl trisulfide 20V, Positive-QTOFsplash10-03mi-9000000000-1d01bd50448d0d2a7f0a2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl propyl trisulfide 40V, Positive-QTOFsplash10-03di-9000000000-33430aadb6870a6d8dd72021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl propyl trisulfide 10V, Negative-QTOFsplash10-03di-9300000000-14bb9e3bdcfb03ae00922021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl propyl trisulfide 20V, Negative-QTOFsplash10-08fr-9000000000-0326aa4eb6c2676b964d2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl propyl trisulfide 40V, Negative-QTOFsplash10-03di-9000000000-97d8d79afc199c80ca712021-10-21Wishart 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 IDFDB009408
KNApSAcK IDNot Available
Chemspider ID23350774
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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