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Showing metabocard for 3-(Methylthio)methylthiophene (HMDB0032429)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:45 UTC
Update Date2023-02-21 17:22:08 UTC
HMDB IDHMDB0032429
Secondary Accession Numbers
  • HMDB32429
Metabolite Identification
Common Name3-(Methylthio)methylthiophene
Description3-(Methylthio)methylthiophene belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. Based on a literature review very few articles have been published on 3-(Methylthio)methylthiophene.
Structure
Data?1677000128
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032429 (3-(Methylthio)methylthiophene)


  Mrv0541 05061306312D          

  8  8  0  0  0  0            999 V2000
    1.2822    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  6  2  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  1  1  0  0  0  0
  7  4  1  0  0  0  0
  8  3  1  0  0  0  0
  8  5  1  0  0  0  0
M  END
Download

3D MOL for HMDB0032429 (3-(Methylthio)methylthiophene)

HMDB0032429
     RDKit          3D
3-(Methylthio)methylthiophene
 16 16  0  0  0  0  0  0  0  0999 V2000
   -2.4990    0.7701   -0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8770   -0.9259   -0.0842 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4178   -0.9953    0.9700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7269   -0.2783    0.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841   -0.9005   -0.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5783   -0.1446   -1.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2950    1.4016   -0.4456 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9244    1.0545    0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9211    1.4413    0.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3700    1.1173   -1.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5776    0.7717    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5796   -0.5724    1.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1136   -2.0497    1.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5442   -1.9793   -0.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3779   -0.4337   -1.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3249    1.7234    1.1595 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  2  0
  6  7  1  0
  7  8  1  0
  8  4  2  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  3 12  1  0
  3 13  1  0
  5 14  1  0
  6 15  1  0
  8 16  1  0
M  END
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3D SDF for HMDB0032429 (3-(Methylthio)methylthiophene)


  Mrv0541 05061306312D          

  8  8  0  0  0  0            999 V2000
    1.2822    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  6  2  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  1  1  0  0  0  0
  7  4  1  0  0  0  0
  8  3  1  0  0  0  0
  8  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032429

> <DATABASE_NAME>
hmdb

> <SMILES>
CSCC1=CSC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H8S2/c1-7-4-6-2-3-8-5-6/h2-3,5H,4H2,1H3

> <INCHI_KEY>
YWUFGNXATBTVEB-UHFFFAOYSA-N

> <FORMULA>
C6H8S2

> <MOLECULAR_WEIGHT>
144.258

> <EXACT_MASS>
144.006741636

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
15.716067282029556

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(methylsulfanyl)methyl]thiophene

> <ALOGPS_LOGP>
2.46

> <JCHEM_LOGP>
2.6247166076666666

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.9162592434508205

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
40.6593

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(methylsulfanyl)methyl]thiophene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032429 (3-(Methylthio)methylthiophene)

HMDB0032429
     RDKit          3D
3-(Methylthio)methylthiophene
 16 16  0  0  0  0  0  0  0  0999 V2000
   -2.4990    0.7701   -0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8770   -0.9259   -0.0842 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4178   -0.9953    0.9700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7269   -0.2783    0.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841   -0.9005   -0.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5783   -0.1446   -1.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2950    1.4016   -0.4456 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9244    1.0545    0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9211    1.4413    0.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3700    1.1173   -1.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5776    0.7717    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5796   -0.5724    1.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1136   -2.0497    1.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5442   -1.9793   -0.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3779   -0.4337   -1.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3249    1.7234    1.1595 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  2  0
  6  7  1  0
  7  8  1  0
  8  4  2  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  3 12  1  0
  3 13  1  0
  5 14  1  0
  6 15  1  0
  8 16  1  0
M  END
Download

PDB for HMDB0032429 (3-(Methylthio)methylthiophene)

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       2.393   5.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    7  S   UNK     0       2.393   4.390   0.000  0.00  0.00           S+0
HETATM    8  S   UNK     0       1.830  -0.290   0.000  0.00  0.00           S+0
CONECT    1    7                                                            
CONECT    2    3    6                                                       
CONECT    3    2    8                                                       
CONECT    4    6    7                                                       
CONECT    5    6    8                                                       
CONECT    6    2    4    5                                                  
CONECT    7    1    4                                                       
CONECT    8    3    5                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for HMDB0032429 (3-(Methylthio)methylthiophene)

COMPND    HMDB0032429
HETATM    1  C1  UNL     1      -2.499   0.770  -0.267  1.00  0.00           C  
HETATM    2  S1  UNL     1      -1.877  -0.926  -0.084  1.00  0.00           S  
HETATM    3  C2  UNL     1      -0.418  -0.995   0.970  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.727  -0.278   0.289  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.584  -0.901  -0.545  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.578  -0.145  -1.097  1.00  0.00           C  
HETATM    7  S2  UNL     1       2.295   1.402  -0.446  1.00  0.00           S  
HETATM    8  C6  UNL     1       0.924   1.054   0.511  1.00  0.00           C  
HETATM    9  H1  UNL     1      -1.921   1.441   0.377  1.00  0.00           H  
HETATM   10  H2  UNL     1      -2.370   1.117  -1.332  1.00  0.00           H  
HETATM   11  H3  UNL     1      -3.578   0.772   0.000  1.00  0.00           H  
HETATM   12  H4  UNL     1      -0.580  -0.572   1.981  1.00  0.00           H  
HETATM   13  H5  UNL     1      -0.114  -2.050   1.095  1.00  0.00           H  
HETATM   14  H6  UNL     1       1.544  -1.979  -0.818  1.00  0.00           H  
HETATM   15  H7  UNL     1       3.378  -0.434  -1.793  1.00  0.00           H  
HETATM   16  H8  UNL     1       0.325   1.723   1.160  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3
CONECT    3    4   12   13
CONECT    4    5    8    8
CONECT    5    6    6   14
CONECT    6    7   15
CONECT    7    8
CONECT    8   16
END
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SMILES for HMDB0032429 (3-(Methylthio)methylthiophene)

CSCC1=CSC=C1
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INCHI for HMDB0032429 (3-(Methylthio)methylthiophene)

InChI=1S/C6H8S2/c1-7-4-6-2-3-8-5-6/h2-3,5H,4H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3-[(Methylsulphanyl)methyl]thiopheneHMDB
Chemical FormulaC6H8S2
Average Molecular Weight144.258
Monoisotopic Molecular Weight144.006741636
IUPAC Name3-[(methylsulfanyl)methyl]thiophene
Traditional Name3-[(methylsulfanyl)methyl]thiophene
CAS Registry Number61675-72-7
SMILES
CSCC1=CSC=C1
InChI Identifier
InChI=1S/C6H8S2/c1-7-4-6-2-3-8-5-6/h2-3,5H,4H2,1H3
InChI KeyYWUFGNXATBTVEB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassHeteroaromatic compounds
Sub ClassNot Available
Direct ParentHeteroaromatic compounds
Alternative Parents
Substituents
  • Heteroaromatic compound
  • Thiophene
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • Hydrocarbon derivative
  • Organosulfur compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
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 Solubility0.22 g/LALOGPS
logP2.46ALOGPS
logP2.62ChemAxon
logS-2.8ALOGPS
pKa (Strongest Basic)-7.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity40.66 m³·mol⁻¹ChemAxon
Polarizability15.72 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]+125.94831661259
DarkChem[M-H]-122.11331661259
DeepCCS[M+H]+126.74830932474
DeepCCS[M-H]-124.16430932474
DeepCCS[M-2H]-160.38630932474
DeepCCS[M+Na]+135.0630932474
AllCCS[M+H]+125.632859911
AllCCS[M+H-H2O]+121.132859911
AllCCS[M+NH4]+129.932859911
AllCCS[M+Na]+131.132859911
AllCCS[M-H]-130.832859911
AllCCS[M+Na-2H]-133.432859911
AllCCS[M+HCOO]-136.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-(Methylthio)methylthiopheneCSCC1=CSC=C11703.6Standard polar33892256
3-(Methylthio)methylthiopheneCSCC1=CSC=C11149.2Standard non polar33892256
3-(Methylthio)methylthiopheneCSCC1=CSC=C11183.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-(Methylthio)methylthiophene GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-9000000000-38cadca40c629f7c88382017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-(Methylthio)methylthiophene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-(Methylthio)methylthiophene 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 - 3-(Methylthio)methylthiophene 10V, Positive-QTOFsplash10-0002-0900000000-ec58ec266a7adf3160942016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Methylthio)methylthiophene 20V, Positive-QTOFsplash10-0002-2900000000-5f136f9e0dea51f2620d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Methylthio)methylthiophene 40V, Positive-QTOFsplash10-004j-9600000000-7c7702c72f7ce177c9b12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Methylthio)methylthiophene 10V, Negative-QTOFsplash10-0005-9500000000-868461d104082587b7bf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Methylthio)methylthiophene 20V, Negative-QTOFsplash10-0007-9500000000-9abd49910152d349801c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Methylthio)methylthiophene 40V, Negative-QTOFsplash10-0006-9000000000-99f42a121d85cb4207222016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Methylthio)methylthiophene 10V, Positive-QTOFsplash10-01ot-9000000000-ac832cce1a2d0ff969d12021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Methylthio)methylthiophene 20V, Positive-QTOFsplash10-0002-9100000000-e2ff549a674ca4f9e7702021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Methylthio)methylthiophene 40V, Positive-QTOFsplash10-0gvt-9000000000-3dcc340d5ab7a83114842021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Methylthio)methylthiophene 10V, Negative-QTOFsplash10-0006-1900000000-5d4c3552645f48b164362021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Methylthio)methylthiophene 20V, Negative-QTOFsplash10-000y-9400000000-294d3e788897fb4590a22021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Methylthio)methylthiophene 40V, Negative-QTOFsplash10-001i-9100000000-436bce80de09bca50bc22021-09-24Wishart 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
  • Cytoplasm
  • Extracellular
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 IDFDB009872
KNApSAcK IDNot Available
Chemspider ID14787358
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound20158044
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. (). EAFUS: Everything Added to Food in the United States.. .