Showing metabocard for 3-methylthio-thiophene (MMDBc0033476)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:50:15 UTC
Update Date2024-04-30 20:10:17 UTC
Metabolite IDMMDBc0033476
Metabolite Identification
Common Name3-methylthio-thiophene
Description3-(Methylthio)thiophene is found in animal foods. 3-(Methylthio)thiophene is a maillard product, present in meat flavour.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f4700d26178>


  Mrv0541 05061306482D          

  7  7  0  0  0  0            999 V2000
    1.2822    2.3518    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
    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
    0.5678    1.9393    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
  5  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f4700d26178>

HMDB0032939
     RDKit          3D
3-(Methylthio)thiophene
 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4665    0.0349   -0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1900   -0.7888   -1.0267 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -0.4208   -0.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1808    0.6525   -0.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3786    0.8050    0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4222   -0.5366    1.0774 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9332   -1.2554    0.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7857    0.9987   -0.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3475   -0.6248    0.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0313    0.2994    0.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8660    1.4002   -1.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1244    1.6121   -0.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4830   -2.1764    1.0923 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  2  0
  5  6  1  0
  6  7  1  0
  7  3  2  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  4 11  1  0
  5 12  1  0
  7 13  1  0
M  END
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3D SDF for #<Metabolite:0x00007f4700d26178>


  Mrv0541 05061306482D          

  7  7  0  0  0  0            999 V2000
    1.2822    2.3518    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
    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
    0.5678    1.9393    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
  5  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033476

> <DATABASE_NAME>
MIME

> <SMILES>
CSC1=CSC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C5H6S2/c1-6-5-2-3-7-4-5/h2-4H,1H3

> <INCHI_KEY>
OTYBVBDWIKXFDO-UHFFFAOYSA-N

> <FORMULA>
C5H6S2

> <MOLECULAR_WEIGHT>
130.231

> <EXACT_MASS>
129.991091572

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
13.579236587460585

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(methylsulfanyl)thiophene

> <ALOGPS_LOGP>
2.52

> <JCHEM_LOGP>
2.3819049073333334

> <ALOGPS_LOGS>
-2.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.91591788263886

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
35.9227

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(methylsulfanyl)thiophene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007f4700d26178>

HMDB0032939
     RDKit          3D
3-(Methylthio)thiophene
 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4665    0.0349   -0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1900   -0.7888   -1.0267 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -0.4208   -0.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1808    0.6525   -0.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3786    0.8050    0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4222   -0.5366    1.0774 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9332   -1.2554    0.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7857    0.9987   -0.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3475   -0.6248    0.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0313    0.2994    0.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8660    1.4002   -1.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1244    1.6121   -0.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4830   -2.1764    1.0923 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  2  0
  5  6  1  0
  6  7  1  0
  7  3  2  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  4 11  1  0
  5 12  1  0
  7 13  1  0
M  END
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PDB for #<Metabolite:0x00007f4700d26178>

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   4.390   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       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    6  S   UNK     0       1.060   3.620   0.000  0.00  0.00           S+0
HETATM    7  S   UNK     0       1.830  -0.290   0.000  0.00  0.00           S+0
CONECT    1    6                                                            
CONECT    2    3    5                                                       
CONECT    3    2    7                                                       
CONECT    4    5    7                                                       
CONECT    5    2    4    6                                                  
CONECT    6    1    5                                                       
CONECT    7    3    4                                                       
MASTER        0    0    0    0    0    0    0    0    7    0   14    0
END
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3D PDB for #<Metabolite:0x00007f4700d26178>

COMPND    HMDB0032939
HETATM    1  C1  UNL     1       2.467   0.035  -0.026  1.00  0.00           C  
HETATM    2  S1  UNL     1       1.190  -0.789  -1.027  1.00  0.00           S  
HETATM    3  C2  UNL     1      -0.433  -0.421  -0.275  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.181   0.653  -0.616  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.379   0.805   0.029  1.00  0.00           C  
HETATM    6  S2  UNL     1      -2.422  -0.537   1.077  1.00  0.00           S  
HETATM    7  C5  UNL     1      -0.933  -1.255   0.678  1.00  0.00           C  
HETATM    8  H1  UNL     1       2.786   0.999  -0.483  1.00  0.00           H  
HETATM    9  H2  UNL     1       3.347  -0.625   0.078  1.00  0.00           H  
HETATM   10  H3  UNL     1       2.031   0.299   0.968  1.00  0.00           H  
HETATM   11  H4  UNL     1      -0.866   1.400  -1.385  1.00  0.00           H  
HETATM   12  H5  UNL     1      -3.124   1.612  -0.111  1.00  0.00           H  
HETATM   13  H6  UNL     1      -0.483  -2.176   1.092  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3
CONECT    3    4    7    7
CONECT    4    5    5   11
CONECT    5    6   12
CONECT    6    7
CONECT    7   13
END
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SMILES for #<Metabolite:0x00007f4700d26178>

CSC1=CSC=C1
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INCHI for #<Metabolite:0x00007f4700d26178>

InChI=1S/C5H6S2/c1-6-5-2-3-7-4-5/h2-4H,1H3
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Synonyms
ValueSource
3-(Methylsulfanyl)thiopheneHMDB
3-(methylthio)-ThiopheneHMDB
3-(methylthio)Thiophene, 9ciHMDB
3-ThienylmethylsulfideHMDB
Methyl 3-thienyl sulfideHMDB
Methyl-3-thienylsulfideHMDB
3-(Methylsulphanyl)thiopheneGenerator
Molecular FormulaC5H6S2
Average Mass130.231
Monoisotopic Mass129.991091572
IUPAC Name3-(methylsulfanyl)thiophene
Traditional Name3-(methylsulfanyl)thiophene
CAS Registry Number20731-74-2
SMILES
CSC1=CSC=C1
InChI Identifier
InChI=1S/C5H6S2/c1-6-5-2-3-7-4-5/h2-4H,1H3
InChI KeyOTYBVBDWIKXFDO-UHFFFAOYSA-N