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Showing metabocard for Phenyl vinyl sulfide (HMDB0031825)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:45:42 UTC
Update Date2023-02-21 17:21:20 UTC
HMDB IDHMDB0031825
Secondary Accession Numbers
  • HMDB31825
Metabolite Identification
Common NamePhenyl vinyl sulfide
DescriptionPhenyl vinyl sulfide belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group. Based on a literature review a significant number of articles have been published on Phenyl vinyl sulfide.
Structure
Data?1677000080
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031825 (Phenyl vinyl sulfide)


  Mrv0541 05061306092D          

  9  9  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
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3D MOL for HMDB0031825 (Phenyl vinyl sulfide)

HMDB0031825
     RDKit          3D
Phenyl vinyl sulfide
 17 17  0  0  0  0  0  0  0  0999 V2000
    3.3315    1.0919    0.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6384   -0.0157    0.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7439   -0.6833   -0.6937 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0158   -0.4567   -0.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8546   -0.9177   -1.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2221   -0.7417   -1.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7309   -0.1293   -0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8929    0.3327    0.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5294    0.1503    0.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3614    1.5826   -0.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8748    1.5030    1.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6106   -0.5107    1.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4705   -1.4017   -2.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8747   -1.1109   -2.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8209   -0.0122   -0.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2904    0.8136    1.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1417    0.5057    1.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  5 13  1  0
  6 14  1  0
  7 15  1  0
  8 16  1  0
  9 17  1  0
M  END
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3D SDF for HMDB0031825 (Phenyl vinyl sulfide)


  Mrv0541 05061306092D          

  9  9  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031825

> <DATABASE_NAME>
hmdb

> <SMILES>
C=CSC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H8S/c1-2-9-8-6-4-3-5-7-8/h2-7H,1H2

> <INCHI_KEY>
GMPDOIGGGXSAPL-UHFFFAOYSA-N

> <FORMULA>
C8H8S

> <MOLECULAR_WEIGHT>
136.214

> <EXACT_MASS>
136.034670946

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
15.075802827487365

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(ethenylsulfanyl)benzene

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
2.718098498333333

> <ALOGPS_LOGS>
-2.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
42.7501

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.80e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(ethenylsulfanyl)benzene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0031825 (Phenyl vinyl sulfide)

HMDB0031825
     RDKit          3D
Phenyl vinyl sulfide
 17 17  0  0  0  0  0  0  0  0999 V2000
    3.3315    1.0919    0.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6384   -0.0157    0.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7439   -0.6833   -0.6937 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0158   -0.4567   -0.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8546   -0.9177   -1.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2221   -0.7417   -1.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7309   -0.1293   -0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8929    0.3327    0.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5294    0.1503    0.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3614    1.5826   -0.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8748    1.5030    1.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6106   -0.5107    1.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4705   -1.4017   -2.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8747   -1.1109   -2.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8209   -0.0122   -0.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2904    0.8136    1.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1417    0.5057    1.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  5 13  1  0
  6 14  1  0
  7 15  1  0
  8 16  1  0
  9 17  1  0
M  END
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PDB for HMDB0031825 (Phenyl vinyl 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       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  S   UNK     0       1.334   3.850   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    9                                                       
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    8                                                       
CONECT    8    6    7    9                                                  
CONECT    9    2    8                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0031825 (Phenyl vinyl sulfide)

COMPND    HMDB0031825
HETATM    1  C1  UNL     1       3.332   1.092   0.525  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.638  -0.016   0.707  1.00  0.00           C  
HETATM    3  S1  UNL     1       1.744  -0.683  -0.694  1.00  0.00           S  
HETATM    4  C3  UNL     1      -0.016  -0.457  -0.462  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.855  -0.918  -1.456  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.222  -0.742  -1.276  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.731  -0.129  -0.148  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.893   0.333   0.847  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.529   0.150   0.655  1.00  0.00           C  
HETATM   10  H1  UNL     1       3.361   1.583  -0.433  1.00  0.00           H  
HETATM   11  H2  UNL     1       3.875   1.503   1.364  1.00  0.00           H  
HETATM   12  H3  UNL     1       2.611  -0.511   1.681  1.00  0.00           H  
HETATM   13  H4  UNL     1      -0.471  -1.402  -2.349  1.00  0.00           H  
HETATM   14  H5  UNL     1      -2.875  -1.111  -2.069  1.00  0.00           H  
HETATM   15  H6  UNL     1      -3.821  -0.012  -0.050  1.00  0.00           H  
HETATM   16  H7  UNL     1      -2.290   0.814   1.733  1.00  0.00           H  
HETATM   17  H8  UNL     1       0.142   0.506   1.423  1.00  0.00           H  
CONECT    1    2    2   10   11
CONECT    2    3   12
CONECT    3    4
CONECT    4    5    5    9
CONECT    5    6   13
CONECT    6    7    7   14
CONECT    7    8   15
CONECT    8    9    9   16
CONECT    9   17
END
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SMILES for HMDB0031825 (Phenyl vinyl sulfide)

C=CSC1=CC=CC=C1
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INCHI for HMDB0031825 (Phenyl vinyl sulfide)

InChI=1S/C8H8S/c1-2-9-8-6-4-3-5-7-8/h2-7H,1H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Phenyl vinyl sulphideGenerator
(ethenylthio)-BenzeneHMDB
(ethenylthio)Benzene, 9ciHMDB
(phenylthio)EthyleneHMDB
(Vinylsulfanyl)benzeneHMDB
(vinylthio)BenzeneHMDB
Phenyl vinyl thioetherHMDB
PhenylthioetheneHMDB
PhenylthioethyleneHMDB
Sulfide, phenyl vinylHMDB
Vinyl phenyl sulfideHMDB
Vinylsulfanyl-benzeneHMDB
VinylthiobenzeneHMDB
(Ethenylsulphanyl)benzeneGenerator
Chemical FormulaC8H8S
Average Molecular Weight136.214
Monoisotopic Molecular Weight136.034670946
IUPAC Name(ethenylsulfanyl)benzene
Traditional Name(ethenylsulfanyl)benzene
CAS Registry Number1822-73-7
SMILES
C=CSC1=CC=CC=C1
InChI Identifier
InChI=1S/C8H8S/c1-2-9-8-6-4-3-5-7-8/h2-7H,1H2
InChI KeyGMPDOIGGGXSAPL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThioethers
Sub ClassAryl thioethers
Direct ParentAryl thioethers
Alternative Parents
Substituents
  • Aryl thioether
  • Benzenoid
  • Monocyclic benzene moiety
  • Thioenolether
  • Sulfenyl compound
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
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
Water Solubility0.18 g/LALOGPS
logP3.05ALOGPS
logP2.72ChemAxon
logS-2.9ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity42.75 m³·mol⁻¹ChemAxon
Polarizability15.08 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+127.46131661259
DarkChem[M-H]-124.20831661259
DeepCCS[M+H]+125.71630932474
DeepCCS[M-H]-122.75930932474
DeepCCS[M-2H]-159.55630932474
DeepCCS[M+Na]+134.39430932474
AllCCS[M+H]+125.432859911
AllCCS[M+H-H2O]+120.732859911
AllCCS[M+NH4]+129.832859911
AllCCS[M+Na]+131.032859911
AllCCS[M-H]-124.932859911
AllCCS[M+Na-2H]-126.932859911
AllCCS[M+HCOO]-129.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Phenyl vinyl sulfideC=CSC1=CC=CC=C11655.3Standard polar33892256
Phenyl vinyl sulfideC=CSC1=CC=CC=C11149.6Standard non polar33892256
Phenyl vinyl sulfideC=CSC1=CC=CC=C11138.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Phenyl vinyl sulfide GC-MS (Non-derivatized) - 70eV, Positivesplash10-03g0-8900000000-9addd117d88c2719c8362017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Phenyl vinyl sulfide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenyl vinyl sulfide 10V, Positive-QTOFsplash10-000i-1900000000-451227b14fcf02c599962016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenyl vinyl sulfide 20V, Positive-QTOFsplash10-000i-3900000000-7fb04955a676489512162016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenyl vinyl sulfide 40V, Positive-QTOFsplash10-0a4i-9300000000-90498f2a8475bfed22ae2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenyl vinyl sulfide 10V, Negative-QTOFsplash10-000i-0900000000-7647c02b294ed91905f62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenyl vinyl sulfide 20V, Negative-QTOFsplash10-0a4r-1900000000-356f8c97b7a9338278662016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenyl vinyl sulfide 40V, Negative-QTOFsplash10-0a6r-8900000000-629a460d3cbe227ab6512016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenyl vinyl sulfide 10V, Negative-QTOFsplash10-0a4r-0900000000-bea9d092164a02e387952021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenyl vinyl sulfide 20V, Negative-QTOFsplash10-0a4i-0900000000-9604afb1cae23bc5502c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenyl vinyl sulfide 40V, Negative-QTOFsplash10-0a4i-1900000000-6af93fc3ec36dac34f6e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenyl vinyl sulfide 10V, Positive-QTOFsplash10-01p9-0900000000-ea11e5989f13be7368242021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenyl vinyl sulfide 20V, Positive-QTOFsplash10-03g0-5900000000-d6fdada12b8cda7037372021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenyl vinyl sulfide 40V, Positive-QTOFsplash10-0aor-7900000000-c2ec11f5d23a11a8a9142021-09-23Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
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 IDFDB008503
KNApSAcK IDNot Available
Chemspider ID67150
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound74572
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 References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .