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Showing metabocard for (Z)-1-(Methylthio)-1-propene (HMDB0061876)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2014-10-08 15:56:24 UTC
Update Date2023-02-21 17:30:31 UTC
HMDB IDHMDB0061876
Secondary Accession Numbers
  • HMDB61876
Metabolite Identification
Common Name(Z)-1-(Methylthio)-1-propene
Description(Z)-1-(Methylthio)-1-propene belongs to the class of organic compounds known as thioenol ethers. Thioenol ethers are compounds containing the enol ether functional group, with the formula R3SCR2=CR1 (Z)-1-(Methylthio)-1-propene is possibly neutral.
Structure
Data?1677000631
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0061876 ((Z)-1-(Methylthio)-1-propene)


  Mrv0541 10081412342D          

  7  6  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
    0.0000   -1.4289    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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
M  END
Download

3D MOL for HMDB0061876 ((Z)-1-(Methylthio)-1-propene)

HMDB0061876
     RDKit          3D
(Z)-1-(Methylthio)-1-propene
 13 12  0  0  0  0  0  0  0  0999 V2000
   -2.1706   -0.3875    0.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3242    0.7882    0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0037    0.8048    0.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8112   -0.6759    0.8829 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5613   -0.5516    0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8787   -0.9937    1.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2949   -1.0213   -0.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2057   -0.0178    0.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7679    1.7301   -0.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5619    1.7270    0.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0589    0.2000    1.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0814   -1.5059    0.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5708   -0.0964   -0.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  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
  3 10  1  0
  5 11  1  0
  5 12  1  0
  5 13  1  0
M  END
Download

3D SDF for HMDB0061876 ((Z)-1-(Methylthio)-1-propene)


  Mrv0541 10081412342D          

  7  6  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
    0.0000   -1.4289    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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061876

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C(C)=C(/[H])SC

> <INCHI_IDENTIFIER>
InChI=1S/C4H8S/c1-3-4-5-2/h3-4H,1-2H3/b4-3-

> <INCHI_KEY>
YJOGCMRDEUBRJD-ARJAWSKDSA-N

> <FORMULA>
C4H8S

> <MOLECULAR_WEIGHT>
88.171

> <EXACT_MASS>
88.034670946

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
10.134443410794653

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1Z)-1-(methylsulfanyl)prop-1-ene

> <ALOGPS_LOGP>
1.96

> <JCHEM_LOGP>
1.7268500403333336

> <ALOGPS_LOGS>
-1.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
28.498400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.62e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1Z)-1-(methylsulfanyl)prop-1-ene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0061876 ((Z)-1-(Methylthio)-1-propene)

HMDB0061876
     RDKit          3D
(Z)-1-(Methylthio)-1-propene
 13 12  0  0  0  0  0  0  0  0999 V2000
   -2.1706   -0.3875    0.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3242    0.7882    0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0037    0.8048    0.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8112   -0.6759    0.8829 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5613   -0.5516    0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8787   -0.9937    1.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2949   -1.0213   -0.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2057   -0.0178    0.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7679    1.7301   -0.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5619    1.7270    0.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0589    0.2000    1.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0814   -1.5059    0.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5708   -0.0964   -0.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  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
  3 10  1  0
  5 11  1  0
  5 12  1  0
  5 13  1  0
M  END
Download

PDB for HMDB0061876 ((Z)-1-(Methylthio)-1-propene)

HEADER    PROTEIN                                 08-OCT-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-OCT-14         0                                  
HETATM    1  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  S   UNK     0      -0.770  -1.334   0.000  0.00  0.00           S+0
HETATM    6  H   UNK     0       2.310   1.334   0.000  0.00  0.00           H+0
HETATM    7  H   UNK     0      -0.770   1.334   0.000  0.00  0.00           H+0
CONECT    1    3                                                            
CONECT    2    5                                                            
CONECT    3    1    4    6                                                  
CONECT    4    3    5    7                                                  
CONECT    5    2    4                                                       
CONECT    6    3                                                            
CONECT    7    4                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
Download

3D PDB for HMDB0061876 ((Z)-1-(Methylthio)-1-propene)

COMPND    HMDB0061876
HETATM    1  C1  UNL     1      -2.171  -0.388   0.371  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.324   0.788   0.128  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.004   0.805   0.311  1.00  0.00           C  
HETATM    4  S1  UNL     1       0.811  -0.676   0.883  1.00  0.00           S  
HETATM    5  C4  UNL     1       2.561  -0.552   0.354  1.00  0.00           C  
HETATM    6  H1  UNL     1      -1.879  -0.994   1.238  1.00  0.00           H  
HETATM    7  H2  UNL     1      -2.295  -1.021  -0.556  1.00  0.00           H  
HETATM    8  H3  UNL     1      -3.206  -0.018   0.585  1.00  0.00           H  
HETATM    9  H4  UNL     1      -1.768   1.730  -0.225  1.00  0.00           H  
HETATM   10  H5  UNL     1       0.562   1.727   0.107  1.00  0.00           H  
HETATM   11  H6  UNL     1       3.059   0.200   1.021  1.00  0.00           H  
HETATM   12  H7  UNL     1       3.081  -1.506   0.418  1.00  0.00           H  
HETATM   13  H8  UNL     1       2.571  -0.096  -0.657  1.00  0.00           H  
CONECT    1    2    6    7    8
CONECT    2    3    3    9
CONECT    3    4   10
CONECT    4    5
CONECT    5   11   12   13
END
Download

SMILES for HMDB0061876 ((Z)-1-(Methylthio)-1-propene)

[H]\C(C)=C(/[H])SC
Download

INCHI for HMDB0061876 ((Z)-1-(Methylthio)-1-propene)

InChI=1S/C4H8S/c1-3-4-5-2/h3-4H,1-2H3/b4-3-
Download
View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC4H8S
Average Molecular Weight88.171
Monoisotopic Molecular Weight88.034670946
IUPAC Name(1Z)-1-(methylsulfanyl)prop-1-ene
Traditional Name(1Z)-1-(methylsulfanyl)prop-1-ene
CAS Registry NumberNot Available
SMILES
[H]\C(C)=C(/[H])SC
InChI Identifier
InChI=1S/C4H8S/c1-3-4-5-2/h3-4H,1-2H3/b4-3-
InChI KeyYJOGCMRDEUBRJD-ARJAWSKDSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as thioenol ethers. Thioenol ethers are compounds containing the enol ether functional group, with the formula R3SCR2=CR1.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThioethers
Sub ClassThioenol ethers
Direct ParentThioenol ethers
Alternative Parents
Substituents
  • Thioenolether
  • Sulfenyl compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
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 Solubility3.62 g/LALOGPS
logP1.96ALOGPS
logP1.73ChemAxon
logS-1.4ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity28.5 m³·mol⁻¹ChemAxon
Polarizability10.13 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
DarkChem[M+H]+117.66131661259
DarkChem[M-H]-109.27331661259
DeepCCS[M+H]+123.89730932474
DeepCCS[M-H]-121.54330932474
DeepCCS[M-2H]-157.54630932474
DeepCCS[M+Na]+132.49130932474
AllCCS[M+H]+120.932859911
AllCCS[M+H-H2O]+116.432859911
AllCCS[M+NH4]+125.032859911
AllCCS[M+Na]+126.232859911
AllCCS[M-H]-140.632859911
AllCCS[M+Na-2H]-146.232859911
AllCCS[M+HCOO]-152.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(Z)-1-(Methylthio)-1-propene[H]\C(C)=C(/[H])SC872.7Standard polar33892256
(Z)-1-(Methylthio)-1-propene[H]\C(C)=C(/[H])SC720.0Standard non polar33892256
(Z)-1-(Methylthio)-1-propene[H]\C(C)=C(/[H])SC725.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (Z)-1-(Methylthio)-1-propene GC-MS (Non-derivatized) - 70eV, Positivesplash10-01rg-9000000000-f5f188e241f9de6b0c522017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (Z)-1-(Methylthio)-1-propene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (Z)-1-(Methylthio)-1-propene 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 - (Z)-1-(Methylthio)-1-propene 10V, Positive-QTOFsplash10-000i-9000000000-416a7d62115cc1c77d8a2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-1-(Methylthio)-1-propene 20V, Positive-QTOFsplash10-000l-9000000000-dc27f69789a30973b6c82017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-1-(Methylthio)-1-propene 40V, Positive-QTOFsplash10-0006-9000000000-889d4463bca7d7b6ec432017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-1-(Methylthio)-1-propene 10V, Negative-QTOFsplash10-000j-9000000000-6934fa7ccc1a6299d6f52017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-1-(Methylthio)-1-propene 20V, Negative-QTOFsplash10-0002-9000000000-2d1996aac2c32b12dbfe2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-1-(Methylthio)-1-propene 40V, Negative-QTOFsplash10-0002-9000000000-6ff3af905b3223177b132017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-1-(Methylthio)-1-propene 10V, Negative-QTOFsplash10-000j-9000000000-1a5db95defd57ab03c5f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-1-(Methylthio)-1-propene 20V, Negative-QTOFsplash10-0002-9000000000-e1d92d2a30bee517d7542021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-1-(Methylthio)-1-propene 40V, Negative-QTOFsplash10-0002-9000000000-0731e8b422d6313b09cf2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-1-(Methylthio)-1-propene 10V, Positive-QTOFsplash10-000i-9000000000-bbfa322112c4bd539f722021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-1-(Methylthio)-1-propene 20V, Positive-QTOFsplash10-03dr-9000000000-bcffb19c4ac58c0992c82021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-1-(Methylthio)-1-propene 40V, Positive-QTOFsplash10-0002-9000000000-f7c2099debc5f75a9f732021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart 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 LocationsNot Available
Biospecimen Locations
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5364225
PDB IDNot Available
ChEBI ID88380
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