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Showing metabocard for Methyl phenyl sulfide (HMDB0034448)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:17:33 UTC
Update Date2023-02-21 17:24:15 UTC
HMDB IDHMDB0034448
Secondary Accession Numbers
  • HMDB34448
Metabolite Identification
Common NameMethyl phenyl sulfide
DescriptionMethyl phenyl sulfide, also known as (1-thiaethyl)benzene or (methylthio)benzene, 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. Methyl phenyl sulfide is a solvent, spicy, and toluene tasting compound. Methyl phenyl sulfide has been detected, but not quantified in, several different foods, such as arabica coffees (Coffea arabica), breakfast cereal, cereals and cereal products, herbs and spices, and robusta coffees (Coffea canephora). This could make methyl phenyl sulfide a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Methyl phenyl sulfide.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034448 (Methyl phenyl sulfide)

  Mrv0541 05061307492D          

  8  8  0  0  0  0            999 V2000
    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
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  1  1  0  0  0  0
  8  7  1  0  0  0  0
M  END
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3D MOL for HMDB0034448 (Methyl phenyl sulfide)

HMDB0034448
     RDKit          3D
Methyl phenyl sulfide
 16 16  0  0  0  0  0  0  0  0999 V2000
   -2.9581   -0.0043    0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9304   -0.2507   -1.2375 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -0.1568   -0.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3765    1.0821   -0.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6848    1.2327   -0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4098    0.1241    0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8092   -1.1120    0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4846   -1.2662   -0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4753    0.7646    0.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0590   -0.9827    0.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9525    0.4515   -0.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1757    1.9477   -1.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1954    2.1721   -0.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4609    0.2074    0.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3616   -1.9906    0.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0108   -2.2188   -0.3147 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
  7  8  2  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
  6 14  1  0
  7 15  1  0
  8 16  1  0
M  END
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3D SDF for HMDB0034448 (Methyl phenyl sulfide)

  Mrv0541 05061307492D          

  8  8  0  0  0  0            999 V2000
    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
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  1  1  0  0  0  0
  8  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034448

> <DATABASE_NAME>
hmdb

> <SMILES>
CSC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H8S/c1-8-7-5-3-2-4-6-7/h2-6H,1H3

> <INCHI_KEY>
HNKJADCVZUBCPG-UHFFFAOYSA-N

> <FORMULA>
C7H8S

> <MOLECULAR_WEIGHT>
124.203

> <EXACT_MASS>
124.034670946

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
13.906557275084708

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(methylsulfanyl)benzene

> <ALOGPS_LOGP>
2.86

> <JCHEM_LOGP>
2.6014629543333334

> <ALOGPS_LOGS>
-2.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
38.8169

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.84e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thioanisole

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0034448 (Methyl phenyl sulfide)

HMDB0034448
     RDKit          3D
Methyl phenyl sulfide
 16 16  0  0  0  0  0  0  0  0999 V2000
   -2.9581   -0.0043    0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9304   -0.2507   -1.2375 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -0.1568   -0.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3765    1.0821   -0.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6848    1.2327   -0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4098    0.1241    0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8092   -1.1120    0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4846   -1.2662   -0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4753    0.7646    0.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0590   -0.9827    0.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9525    0.4515   -0.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1757    1.9477   -1.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1954    2.1721   -0.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4609    0.2074    0.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3616   -1.9906    0.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0108   -2.2188   -0.3147 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
  7  8  2  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
  6 14  1  0
  7 15  1  0
  8 16  1  0
M  END
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PDB for HMDB0034448 (Methyl phenyl 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   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   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  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  S   UNK     0       1.334   3.850   0.000  0.00  0.00           S+0
CONECT    1    8                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    7                                                       
CONECT    7    5    6    8                                                  
CONECT    8    1    7                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for HMDB0034448 (Methyl phenyl sulfide)

COMPND    HMDB0034448
HETATM    1  C1  UNL     1      -2.958  -0.004   0.255  1.00  0.00           C  
HETATM    2  S1  UNL     1      -1.930  -0.251  -1.238  1.00  0.00           S  
HETATM    3  C2  UNL     1      -0.221  -0.157  -0.723  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.377   1.082  -0.745  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.685   1.233  -0.364  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.410   0.124   0.045  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.809  -1.112   0.065  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.485  -1.266  -0.320  1.00  0.00           C  
HETATM    9  H1  UNL     1      -2.475   0.765   0.909  1.00  0.00           H  
HETATM   10  H2  UNL     1      -3.059  -0.983   0.735  1.00  0.00           H  
HETATM   11  H3  UNL     1      -3.952   0.451  -0.022  1.00  0.00           H  
HETATM   12  H4  UNL     1      -0.176   1.948  -1.060  1.00  0.00           H  
HETATM   13  H5  UNL     1       2.195   2.172  -0.363  1.00  0.00           H  
HETATM   14  H6  UNL     1       3.461   0.207   0.357  1.00  0.00           H  
HETATM   15  H7  UNL     1       2.362  -1.991   0.382  1.00  0.00           H  
HETATM   16  H8  UNL     1      -0.011  -2.219  -0.315  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   14
CONECT    7    8    8   15
CONECT    8   16
END
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SMILES for HMDB0034448 (Methyl phenyl sulfide)

CSC1=CC=CC=C1
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INCHI for HMDB0034448 (Methyl phenyl sulfide)

InChI=1S/C7H8S/c1-8-7-5-3-2-4-6-7/h2-6H,1H3
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View in JSmolView Stereo Labels
Synonyms
Chemical FormulaC7H8S
Average Molecular Weight124.203
Monoisotopic Molecular Weight124.034670946
IUPAC Name(methylsulfanyl)benzene
Traditional Namethioanisole
CAS Registry Number100-68-5
SMILES
CSC1=CC=CC=C1
InChI Identifier
InChI=1S/C7H8S/c1-8-7-5-3-2-4-6-7/h2-6H,1H3
InChI KeyHNKJADCVZUBCPG-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
  • Thiophenol ether
  • Alkylarylthioether
  • Benzenoid
  • Monocyclic benzene moiety
  • Sulfenyl compound
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-15 °CNot Available
Boiling Point188.00 to 193.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.51 mg/mL at 25 °CNot Available
LogP2.74Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
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 IDFDB012855
KNApSAcK IDNot Available
Chemspider ID7239
KEGG Compound IDNot Available
BioCyc IDCPD-14757
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7520
PDB IDNot Available
ChEBI ID134281
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1108231
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References