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Showing metabocard for 2-(Methylthio)pyrazine (HMDB0033152)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:54:03 UTC
Update Date2023-02-21 17:23:09 UTC
HMDB IDHMDB0033152
Secondary Accession Numbers
  • HMDB33152
Metabolite Identification
Common Name2-(Methylthio)pyrazine
Description2-(Methylthio)pyrazine 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. 2-(Methylthio)pyrazine is a chip, corn, and ether tasting compound. Based on a literature review a significant number of articles have been published on 2-(Methylthio)pyrazine.
Structure
Data?1677000189
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033152 (2-(Methylthio)pyrazine)

  Mrv0541 05061306572D          

  8  8  0  0  0  0            999 V2000
    1.4289    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    0.8250    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
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   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  1  0  0  0  0
  5  4  2  0  0  0  0
  6  2  2  0  0  0  0
  6  4  1  0  0  0  0
  7  3  2  0  0  0  0
  7  5  1  0  0  0  0
  8  1  1  0  0  0  0
  8  5  1  0  0  0  0
M  END
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3D MOL for HMDB0033152 (2-(Methylthio)pyrazine)

HMDB0033152
     RDKit          3D
2-(Methylthio)pyrazine
 14 14  0  0  0  0  0  0  0  0999 V2000
    2.8399    0.0663   -0.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7128   -1.1340    0.3164 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0504   -0.5082    0.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9751   -1.2585    0.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2606   -0.8449    0.7781 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5612    0.3537    0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5530    1.1216   -0.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2802    0.6722   -0.3011 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4333   -0.4445   -1.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2834    0.8773   -0.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5033    0.5159    0.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8027   -2.2265    1.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    0.7379    0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8179    2.0718   -0.7807 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
  6 13  1  0
  7 14  1  0
M  END
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3D SDF for HMDB0033152 (2-(Methylthio)pyrazine)

  Mrv0541 05061306572D          

  8  8  0  0  0  0            999 V2000
    1.4289    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    0.8250    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
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   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  1  0  0  0  0
  5  4  2  0  0  0  0
  6  2  2  0  0  0  0
  6  4  1  0  0  0  0
  7  3  2  0  0  0  0
  7  5  1  0  0  0  0
  8  1  1  0  0  0  0
  8  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033152

> <DATABASE_NAME>
hmdb

> <SMILES>
CSC1=CN=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C5H6N2S/c1-8-5-4-6-2-3-7-5/h2-4H,1H3

> <INCHI_KEY>
KBPBOWBQRUXMFV-UHFFFAOYSA-N

> <FORMULA>
C5H6N2S

> <MOLECULAR_WEIGHT>
126.18

> <EXACT_MASS>
126.025168892

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
12.658107991676019

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(methylsulfanyl)pyrazine

> <ALOGPS_LOGP>
0.99

> <JCHEM_LOGP>
0.7605756303333334

> <ALOGPS_LOGS>
-0.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.17593274583534801

> <JCHEM_POLAR_SURFACE_AREA>
25.78

> <JCHEM_REFRACTIVITY>
34.8166

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.42e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methylthiopyrazine

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0033152 (2-(Methylthio)pyrazine)

HMDB0033152
     RDKit          3D
2-(Methylthio)pyrazine
 14 14  0  0  0  0  0  0  0  0999 V2000
    2.8399    0.0663   -0.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7128   -1.1340    0.3164 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0504   -0.5082    0.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9751   -1.2585    0.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2606   -0.8449    0.7781 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5612    0.3537    0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5530    1.1216   -0.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2802    0.6722   -0.3011 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4333   -0.4445   -1.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2834    0.8773   -0.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5033    0.5159    0.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8027   -2.2265    1.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    0.7379    0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8179    2.0718   -0.7807 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
  6 13  1  0
  7 14  1  0
M  END
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PDB for HMDB0033152 (2-(Methylthio)pyrazine)

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       2.667   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   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
HETATM    8  S   UNK     0       1.334   3.850   0.000  0.00  0.00           S+0
CONECT    1    8                                                            
CONECT    2    3    6                                                       
CONECT    3    2    7                                                       
CONECT    4    5    6                                                       
CONECT    5    4    7    8                                                  
CONECT    6    2    4                                                       
CONECT    7    3    5                                                       
CONECT    8    1    5                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for HMDB0033152 (2-(Methylthio)pyrazine)

COMPND    HMDB0033152
HETATM    1  C1  UNL     1       2.840   0.066  -0.470  1.00  0.00           C  
HETATM    2  S1  UNL     1       1.713  -1.134   0.316  1.00  0.00           S  
HETATM    3  C2  UNL     1       0.050  -0.508   0.252  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.975  -1.259   0.792  1.00  0.00           C  
HETATM    5  N1  UNL     1      -2.261  -0.845   0.778  1.00  0.00           N  
HETATM    6  C4  UNL     1      -2.561   0.354   0.212  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.553   1.122  -0.336  1.00  0.00           C  
HETATM    8  N2  UNL     1      -0.280   0.672  -0.301  1.00  0.00           N  
HETATM    9  H1  UNL     1       3.433  -0.445  -1.235  1.00  0.00           H  
HETATM   10  H2  UNL     1       2.283   0.877  -0.971  1.00  0.00           H  
HETATM   11  H3  UNL     1       3.503   0.516   0.312  1.00  0.00           H  
HETATM   12  H4  UNL     1      -0.803  -2.227   1.261  1.00  0.00           H  
HETATM   13  H5  UNL     1      -3.572   0.738   0.170  1.00  0.00           H  
HETATM   14  H6  UNL     1      -1.818   2.072  -0.781  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
CONECT    6    7   13
CONECT    7    8    8   14
END
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SMILES for HMDB0033152 (2-(Methylthio)pyrazine)

CSC1=CN=CC=N1
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INCHI for HMDB0033152 (2-(Methylthio)pyrazine)

InChI=1S/C5H6N2S/c1-8-5-4-6-2-3-7-5/h2-4H,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Methylsulfanyl-pyrazineChEMBL, HMDB
2-Methylsulphanyl-pyrazineGenerator, HMDB
(methylthio)-PyrazineHMDB
2-(Methylsulfanyl)pyrazineHMDB
FEMA 3231HMDB
methylthio PyrazineHMDB
Pyrazinyl methyl sulfideHMDB
2-(Methylsulphanyl)pyrazineGenerator
Chemical FormulaC5H6N2S
Average Molecular Weight126.18
Monoisotopic Molecular Weight126.025168892
IUPAC Name2-(methylsulfanyl)pyrazine
Traditional Name2-methylthiopyrazine
CAS Registry Number21948-70-9
SMILES
CSC1=CN=CC=N1
InChI Identifier
InChI=1S/C5H6N2S/c1-8-5-4-6-2-3-7-5/h2-4H,1H3
InChI KeyKBPBOWBQRUXMFV-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
  • Pyrazine
  • Heteroaromatic compound
  • Azacycle
  • Organoheterocyclic compound
  • Sulfenyl compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point44 - 47 °CNot Available
Boiling Point75.00 °C. @ 5.00 mm HgThe Good Scents Company Information System
Water Solubility9533 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.17Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
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 IDFDB011157
KNApSAcK IDNot Available
Chemspider ID453496
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound519907
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1009241
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.. .