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Showing metabocard for 2-[(2-Furanylmethyl)thio]-6-methylpyrazine (HMDB0036187)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:14:48 UTC
Update Date2023-02-21 17:25:12 UTC
HMDB IDHMDB0036187
Secondary Accession Numbers
  • HMDB36187
Metabolite Identification
Common Name2-[(2-Furanylmethyl)thio]-6-methylpyrazine
Description2-[(2-Furanylmethyl)thio]-6-methylpyrazine 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-[(2-Furanylmethyl)thio]-6-methylpyrazine.
Structure
Data?1677000312
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0036187 (2-[(2-Furanylmethyl)thio]-6-methylpyrazine)

  Mrv0541 02241216132D          

 14 15  0  0  0  0            999 V2000
   -2.0817   -0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0817   -0.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3679   -1.3203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6553   -0.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6553   -0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3679    0.3287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0599    0.3287    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7750   -0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4903    0.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2426   -0.0068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7955    0.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3828    1.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5741    1.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7955    0.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
Download

3D MOL for HMDB0036187 (2-[(2-Furanylmethyl)thio]-6-methylpyrazine)

HMDB0036187
     RDKit          3D
2-[(2-Furanylmethyl)thio]-6-methylpyrazine
 24 25  0  0  0  0  0  0  0  0999 V2000
    4.0403   -0.2058   -1.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7866    0.3304   -0.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4035    1.6056   -0.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2714    2.1049   -0.2654 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5372    1.3687    0.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9136    0.0928    0.9727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0868   -0.8350    2.1180 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3433   -1.8147    1.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3451   -0.9482    0.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2456   -0.4742   -0.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3751    0.2879   -0.9252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1171    0.2432    0.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4723   -0.4879    1.0662 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0477   -0.4053    0.4357 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8223   -0.4131   -2.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8173    0.6115   -1.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4414   -1.0747   -0.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0202    2.1676   -1.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3622    1.8369    0.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8061   -2.3773    0.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8370   -2.5257    1.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4538   -0.6335   -1.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5988    0.8044   -1.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0585    0.7415    0.3500 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  6 14  2  0
 14  2  1  0
 13  9  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  5 19  1  0
  8 20  1  0
  8 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
M  END
Download

3D SDF for HMDB0036187 (2-[(2-Furanylmethyl)thio]-6-methylpyrazine)

  Mrv0541 02241216132D          

 14 15  0  0  0  0            999 V2000
   -2.0817   -0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0817   -0.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3679   -1.3203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6553   -0.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6553   -0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3679    0.3287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0599    0.3287    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7750   -0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4903    0.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2426   -0.0068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7955    0.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3828    1.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5741    1.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7955    0.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036187

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CN=CC(SCC2=CC=CO2)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H10N2OS/c1-8-5-11-6-10(12-8)14-7-9-3-2-4-13-9/h2-6H,7H2,1H3

> <INCHI_KEY>
KVROPEIAOPWQEV-UHFFFAOYSA-N

> <FORMULA>
C10H10N2OS

> <MOLECULAR_WEIGHT>
206.264

> <EXACT_MASS>
206.051383642

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
20.758141210536657

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(furan-2-ylmethyl)sulfanyl]-6-methylpyrazine

> <ALOGPS_LOGP>
2.15

> <JCHEM_LOGP>
1.416980136333333

> <ALOGPS_LOGS>
-2.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.30662856403950467

> <JCHEM_POLAR_SURFACE_AREA>
38.92

> <JCHEM_REFRACTIVITY>
56.61480000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.82e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(furan-2-ylmethyl)sulfanyl]-6-methylpyrazine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0036187 (2-[(2-Furanylmethyl)thio]-6-methylpyrazine)

HMDB0036187
     RDKit          3D
2-[(2-Furanylmethyl)thio]-6-methylpyrazine
 24 25  0  0  0  0  0  0  0  0999 V2000
    4.0403   -0.2058   -1.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7866    0.3304   -0.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4035    1.6056   -0.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2714    2.1049   -0.2654 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5372    1.3687    0.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9136    0.0928    0.9727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0868   -0.8350    2.1180 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3433   -1.8147    1.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3451   -0.9482    0.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2456   -0.4742   -0.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3751    0.2879   -0.9252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1171    0.2432    0.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4723   -0.4879    1.0662 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0477   -0.4053    0.4357 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8223   -0.4131   -2.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8173    0.6115   -1.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4414   -1.0747   -0.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0202    2.1676   -1.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3622    1.8369    0.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8061   -2.3773    0.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8370   -2.5257    1.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4538   -0.6335   -1.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5988    0.8044   -1.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0585    0.7415    0.3500 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  6 14  2  0
 14  2  1  0
 13  9  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  5 19  1  0
  8 20  1  0
  8 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
M  END
Download

PDB for HMDB0036187 (2-[(2-Furanylmethyl)thio]-6-methylpyrazine)

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      -3.886  -0.154   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.886  -1.694   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -2.553  -2.465   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -1.223  -1.694   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.223  -0.154   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -2.553   0.614   0.000  0.00  0.00           N+0
HETATM    7  S   UNK     0       0.112   0.614   0.000  0.00  0.00           S+0
HETATM    8  C   UNK     0       1.447  -0.154   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.782   0.614   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.186  -0.013   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.218   1.130   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.448   2.465   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.938   2.144   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.218   0.616   0.000  0.00  0.00           C+0
CONECT    1    2    6   14                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    1    5                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13    9   12                                                       
CONECT   14    1                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END
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3D PDB for HMDB0036187 (2-[(2-Furanylmethyl)thio]-6-methylpyrazine)

COMPND    HMDB0036187
HETATM    1  C1  UNL     1       4.040  -0.206  -1.038  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.787   0.330  -0.437  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.404   1.606  -0.801  1.00  0.00           C  
HETATM    4  N1  UNL     1       1.271   2.105  -0.265  1.00  0.00           N  
HETATM    5  C4  UNL     1       0.537   1.369   0.604  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.914   0.093   0.973  1.00  0.00           C  
HETATM    7  S1  UNL     1      -0.087  -0.835   2.118  1.00  0.00           S  
HETATM    8  C6  UNL     1      -1.343  -1.815   1.254  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.345  -0.948   0.587  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.246  -0.474  -0.686  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.375   0.288  -0.925  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.117   0.243   0.222  1.00  0.00           C  
HETATM   13  O1  UNL     1      -3.472  -0.488   1.066  1.00  0.00           O  
HETATM   14  N2  UNL     1       2.048  -0.405   0.436  1.00  0.00           N  
HETATM   15  H1  UNL     1       3.822  -0.413  -2.106  1.00  0.00           H  
HETATM   16  H2  UNL     1       4.817   0.612  -1.033  1.00  0.00           H  
HETATM   17  H3  UNL     1       4.441  -1.075  -0.492  1.00  0.00           H  
HETATM   18  H4  UNL     1       3.020   2.168  -1.503  1.00  0.00           H  
HETATM   19  H5  UNL     1      -0.362   1.837   0.994  1.00  0.00           H  
HETATM   20  H6  UNL     1      -0.806  -2.377   0.450  1.00  0.00           H  
HETATM   21  H7  UNL     1      -1.837  -2.526   1.952  1.00  0.00           H  
HETATM   22  H8  UNL     1      -1.454  -0.634  -1.415  1.00  0.00           H  
HETATM   23  H9  UNL     1      -3.599   0.804  -1.846  1.00  0.00           H  
HETATM   24  H10 UNL     1      -5.058   0.742   0.350  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    3   14
CONECT    3    4   18
CONECT    4    5    5
CONECT    5    6   19
CONECT    6    7   14   14
CONECT    7    8
CONECT    8    9   20   21
CONECT    9   10   10   13
CONECT   10   11   22
CONECT   11   12   12   23
CONECT   12   13   24
END
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SMILES for HMDB0036187 (2-[(2-Furanylmethyl)thio]-6-methylpyrazine)

CC1=CN=CC(SCC2=CC=CO2)=N1
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INCHI for HMDB0036187 (2-[(2-Furanylmethyl)thio]-6-methylpyrazine)

InChI=1S/C10H10N2OS/c1-8-5-11-6-10(12-8)14-7-9-3-2-4-13-9/h2-6H,7H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(((2-Furanylmethyl)thio)methyl)-pyrazineHMDB
((furfurylthio)Methyl)pyrazineHMDB
2-(((2-Furanylmethyl)thio)methyl)-pyrazineHMDB
6-Methyl-2-pyrazinyl 2-furfuryl sulfideHMDB
FEMA 3189HMDB
2-{[(furan-2-yl)methyl]sulphanyl}-6-methylpyrazineGenerator
Chemical FormulaC10H10N2OS
Average Molecular Weight206.264
Monoisotopic Molecular Weight206.051383642
IUPAC Name2-[(furan-2-ylmethyl)sulfanyl]-6-methylpyrazine
Traditional Name2-[(furan-2-ylmethyl)sulfanyl]-6-methylpyrazine
CAS Registry Number59021-05-5
SMILES
CC1=CN=CC(SCC2=CC=CO2)=N1
InChI Identifier
InChI=1S/C10H10N2OS/c1-8-5-11-6-10(12-8)14-7-9-3-2-4-13-9/h2-6H,7H2,1H3
InChI KeyKVROPEIAOPWQEV-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
  • Furan
  • Heteroaromatic compound
  • Sulfenyl compound
  • Organoheterocyclic compound
  • Azacycle
  • Oxacycle
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point317.36 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility1579 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP0.247 (est)The Good Scents Company Information System
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 IDFDB015041
KNApSAcK IDNot Available
Chemspider ID91254
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound101005
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1464241
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.. .