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Showing metabocard for 2-Methyl-5-(methylthio)thiophene (HMDB0040259)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:47:42 UTC
Update Date2023-02-21 17:28:04 UTC
HMDB IDHMDB0040259
Secondary Accession Numbers
  • HMDB40259
Metabolite Identification
Common Name2-Methyl-5-(methylthio)thiophene
Description2-Methyl-5-(methylthio)thiophene 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 very few articles have been published on 2-Methyl-5-(methylthio)thiophene.
Structure
Data?1677000484
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040259 (2-Methyl-5-(methylthio)thiophene)


  Mrv0541 02241208282D          

  8  8  0  0  0  0            999 V2000
    0.1120    0.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7132    0.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9704   -0.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3060   -0.6368    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3596   -0.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7558   -0.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1437   -0.4002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7558    0.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
Download

3D MOL for HMDB0040259 (2-Methyl-5-(methylthio)thiophene)

HMDB0040259
     RDKit          3D
2-Methyl-5-(methylthio)thiophene
 16 16  0  0  0  0  0  0  0  0999 V2000
    3.4577    0.6802    0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6412   -0.9286    0.0123 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517   -0.6425    0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1320   -1.5935   -0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4089   -1.1507   -0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6026    0.1923    0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9240    0.9193    0.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0210    0.8145    0.1471 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4132    1.1997   -0.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5270    0.4830    0.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0640    1.2857    0.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1305   -2.6790   -0.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2843   -1.8376   -0.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1409    1.4169   -0.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8770    1.6631    0.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6946    0.1770    0.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  3  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  4 12  1  0
  5 13  1  0
  7 14  1  0
  7 15  1  0
  7 16  1  0
M  END
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3D SDF for HMDB0040259 (2-Methyl-5-(methylthio)thiophene)


  Mrv0541 02241208282D          

  8  8  0  0  0  0            999 V2000
    0.1120    0.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7132    0.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9704   -0.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3060   -0.6368    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3596   -0.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7558   -0.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1437   -0.4002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7558    0.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040259

> <DATABASE_NAME>
hmdb

> <SMILES>
CSC1=CC=C(C)S1

> <INCHI_IDENTIFIER>
InChI=1S/C6H8S2/c1-5-3-4-6(7-2)8-5/h3-4H,1-2H3

> <INCHI_KEY>
VSUGUKXAAPOFPQ-UHFFFAOYSA-N

> <FORMULA>
C6H8S2

> <MOLECULAR_WEIGHT>
144.258

> <EXACT_MASS>
144.006741636

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
15.750177464002078

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-5-(methylsulfanyl)thiophene

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
3.1937616883333337

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-8.01817229825095

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
40.13890000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.45e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-5-(methylsulfanyl)thiophene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0040259 (2-Methyl-5-(methylthio)thiophene)

HMDB0040259
     RDKit          3D
2-Methyl-5-(methylthio)thiophene
 16 16  0  0  0  0  0  0  0  0999 V2000
    3.4577    0.6802    0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6412   -0.9286    0.0123 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517   -0.6425    0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1320   -1.5935   -0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4089   -1.1507   -0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6026    0.1923    0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9240    0.9193    0.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0210    0.8145    0.1471 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4132    1.1997   -0.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5270    0.4830    0.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0640    1.2857    0.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1305   -2.6790   -0.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2843   -1.8376   -0.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1409    1.4169   -0.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8770    1.6631    0.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6946    0.1770    0.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  3  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  4 12  1  0
  5 13  1  0
  7 14  1  0
  7 15  1  0
  7 16  1  0
M  END
Download

PDB for HMDB0040259 (2-Methyl-5-(methylthio)thiophene)

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  C   UNK     0       0.209   1.189   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.331   1.189   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.811  -0.277   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0      -0.571  -1.189   0.000  0.00  0.00           S+0
HETATM    5  C   UNK     0       0.671  -0.277   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.277  -0.747   0.000  0.00  0.00           C+0
HETATM    7  S   UNK     0       2.135  -0.747   0.000  0.00  0.00           S+0
HETATM    8  C   UNK     0       3.277   0.287   0.000  0.00  0.00           C+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    6                                                  
CONECT    4    3    5                                                       
CONECT    5    1    4    7                                                  
CONECT    6    3                                                            
CONECT    7    5    8                                                       
CONECT    8    7                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for HMDB0040259 (2-Methyl-5-(methylthio)thiophene)

COMPND    HMDB0040259
HETATM    1  C1  UNL     1       3.458   0.680   0.141  1.00  0.00           C  
HETATM    2  S1  UNL     1       2.641  -0.929   0.012  1.00  0.00           S  
HETATM    3  C2  UNL     1       0.852  -0.642   0.033  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.132  -1.594  -0.044  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.409  -1.151  -0.011  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.603   0.192   0.096  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.924   0.919   0.152  1.00  0.00           C  
HETATM    8  S2  UNL     1      -0.021   0.815   0.147  1.00  0.00           S  
HETATM    9  H1  UNL     1       3.413   1.200  -0.827  1.00  0.00           H  
HETATM   10  H2  UNL     1       4.527   0.483   0.360  1.00  0.00           H  
HETATM   11  H3  UNL     1       3.064   1.286   0.981  1.00  0.00           H  
HETATM   12  H4  UNL     1       0.130  -2.679  -0.130  1.00  0.00           H  
HETATM   13  H5  UNL     1      -2.284  -1.838  -0.066  1.00  0.00           H  
HETATM   14  H6  UNL     1      -3.141   1.417  -0.805  1.00  0.00           H  
HETATM   15  H7  UNL     1      -2.877   1.663   0.989  1.00  0.00           H  
HETATM   16  H8  UNL     1      -3.695   0.177   0.376  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   12
CONECT    5    6    6   13
CONECT    6    7    8
CONECT    7   14   15   16
END
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SMILES for HMDB0040259 (2-Methyl-5-(methylthio)thiophene)

CSC1=CC=C(C)S1
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INCHI for HMDB0040259 (2-Methyl-5-(methylthio)thiophene)

InChI=1S/C6H8S2/c1-5-3-4-6(7-2)8-5/h3-4H,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Methyl-5-(methylsulphanyl)thiopheneHMDB
Chemical FormulaC6H8S2
Average Molecular Weight144.258
Monoisotopic Molecular Weight144.006741636
IUPAC Name2-methyl-5-(methylsulfanyl)thiophene
Traditional Name2-methyl-5-(methylsulfanyl)thiophene
CAS Registry NumberNot Available
SMILES
CSC1=CC=C(C)S1
InChI Identifier
InChI=1S/C6H8S2/c1-5-3-4-6(7-2)8-5/h3-4H,1-2H3
InChI KeyVSUGUKXAAPOFPQ-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
  • Alkylarylthioether
  • 2,5-disubstituted thiophene
  • Heteroaromatic compound
  • Thiophene
  • Organoheterocyclic compound
  • Sulfenyl compound
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Biological role
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 Solubility0.24 g/LALOGPS
logP3.04ALOGPS
logP3.19ChemAxon
logS-2.8ALOGPS
pKa (Strongest Basic)-8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity40.14 m³·mol⁻¹ChemAxon
Polarizability15.75 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]+128.2131661259
DarkChem[M-H]-124.4831661259
DeepCCS[M+H]+134.88730932474
DeepCCS[M-H]-132.71130932474
DeepCCS[M-2H]-168.54430932474
DeepCCS[M+Na]+143.54230932474
AllCCS[M+H]+123.732859911
AllCCS[M+H-H2O]+119.132859911
AllCCS[M+NH4]+127.932859911
AllCCS[M+Na]+129.132859911
AllCCS[M-H]-128.832859911
AllCCS[M+Na-2H]-131.332859911
AllCCS[M+HCOO]-134.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Methyl-5-(methylthio)thiopheneCSC1=CC=C(C)S11637.8Standard polar33892256
2-Methyl-5-(methylthio)thiopheneCSC1=CC=C(C)S11207.3Standard non polar33892256
2-Methyl-5-(methylthio)thiopheneCSC1=CC=C(C)S11161.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methyl-5-(methylthio)thiophene GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-9700000000-afb5993fd0ada04686ec2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methyl-5-(methylthio)thiophene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methyl-5-(methylthio)thiophene 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 - 2-Methyl-5-(methylthio)thiophene 10V, Positive-QTOFsplash10-0002-2900000000-963dc9b2c549b0f1f8992017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-5-(methylthio)thiophene 20V, Positive-QTOFsplash10-0002-9700000000-5c336f4900a13e311bc92017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-5-(methylthio)thiophene 40V, Positive-QTOFsplash10-0udi-9000000000-2ad8b3190a620890a4f32017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-5-(methylthio)thiophene 10V, Negative-QTOFsplash10-00em-9100000000-ecf944e4312f79efb24a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-5-(methylthio)thiophene 20V, Negative-QTOFsplash10-0006-9800000000-0bfd533cf931a842371f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-5-(methylthio)thiophene 40V, Negative-QTOFsplash10-001i-9000000000-a79ffcce5e66d19d35022017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-5-(methylthio)thiophene 10V, Positive-QTOFsplash10-0002-7900000000-cbfaf7b7d563eb2af9472021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-5-(methylthio)thiophene 20V, Positive-QTOFsplash10-0002-9100000000-8414bbb7ae2eaa0b13122021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-5-(methylthio)thiophene 40V, Positive-QTOFsplash10-000b-9000000000-ed5d7dca5b9fb68ce11f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-5-(methylthio)thiophene 10V, Negative-QTOFsplash10-0a4i-1900000000-d05ea878240def085c452021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-5-(methylthio)thiophene 20V, Negative-QTOFsplash10-052f-3900000000-2c35396300f77b4112c42021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-5-(methylthio)thiophene 40V, Negative-QTOFsplash10-0a4m-9300000000-91e19f5a4b4a6101021c2021-09-24Wishart 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 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 IDFDB019976
KNApSAcK IDNot Available
Chemspider ID125716
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound142508
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.. .