Showing metabocard for 2-methylthiophene (MMDBc0033486)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:50:38 UTC
Update Date2024-10-06 20:25:30 UTC
Metabolite IDMMDBc0033486
Metabolite Identification
Common Name2-methylthiophene
Description2-Methylthiophene, also known as 2-thiotolene, 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. 2-Methylthiophene is possibly neutral. 2-Methylthiophene is an alliaceous, green, and onion tasting compound. 2-Methylthiophene has been detected, but not quantified, in several different foods, such as blackberries, coffee and coffee products, evergreen blackberries, and guava.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f9250ef8b18>


  Mrv1652302102020352D          

  6  6  0  0  0  0            999 V2000
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -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
    0.1553   -0.1553    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
   -0.0997    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f9250ef8b18>

HMDB0033118
     RDKit          3D
2-Methylthiophene
 12 12  0  0  0  0  0  0  0  0999 V2000
   -2.0319   -0.2822    0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5390   -0.2436    0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2855    0.8441   -0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5954    0.6184   -0.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0088   -0.6880   -0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5498   -1.5553   -0.0397 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4432   -0.8453   -0.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3777    0.7467    0.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2768   -0.7775    1.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1288    1.8765    0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3590    1.4274   -0.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9989   -1.1211   -0.3055 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  2  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  3 10  1  0
  4 11  1  0
  5 12  1  0
M  END
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3D SDF for #<Metabolite:0x00007f9250ef8b18>


  Mrv1652302102020352D          

  6  6  0  0  0  0            999 V2000
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -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
    0.1553   -0.1553    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
   -0.0997    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033486

> <DATABASE_NAME>
MIME

> <SMILES>
CC1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C5H6S/c1-5-3-2-4-6-5/h2-4H,1H3

> <INCHI_KEY>
XQQBUAPQHNYYRS-UHFFFAOYSA-N

> <FORMULA>
C5H6S

> <MOLECULAR_WEIGHT>
98.166

> <EXACT_MASS>
98.019020882

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
10.63936704637629

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylthiophene

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
2.3995485783333335

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
28.220100000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.80e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methylthiophene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007f9250ef8b18>

HMDB0033118
     RDKit          3D
2-Methylthiophene
 12 12  0  0  0  0  0  0  0  0999 V2000
   -2.0319   -0.2822    0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5390   -0.2436    0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2855    0.8441   -0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5954    0.6184   -0.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0088   -0.6880   -0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5498   -1.5553   -0.0397 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4432   -0.8453   -0.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3777    0.7467    0.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2768   -0.7775    1.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1288    1.8765    0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3590    1.4274   -0.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9989   -1.1211   -0.3055 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  2  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  3 10  1  0
  4 11  1  0
  5 12  1  0
M  END
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PDB for #<Metabolite:0x00007f9250ef8b18>

HEADER    PROTEIN                                 10-FEB-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-FEB-20         0                                  
HETATM    1  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.290  -0.290   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      -0.186   1.175   0.000  0.00  0.00           S+0
CONECT    1    5                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    6                                                       
CONECT    5    1    3    6                                                  
CONECT    6    4    5                                                       
MASTER        0    0    0    0    0    0    0    0    6    0   12    0
END
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3D PDB for #<Metabolite:0x00007f9250ef8b18>

COMPND    HMDB0033118
HETATM    1  C1  UNL     1      -2.032  -0.282   0.225  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.539  -0.244   0.065  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.285   0.844  -0.032  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.595   0.618  -0.170  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.009  -0.688  -0.203  1.00  0.00           C  
HETATM    6  S1  UNL     1       0.550  -1.555  -0.040  1.00  0.00           S  
HETATM    7  H1  UNL     1      -2.443  -0.845  -0.638  1.00  0.00           H  
HETATM    8  H2  UNL     1      -2.378   0.747   0.160  1.00  0.00           H  
HETATM    9  H3  UNL     1      -2.277  -0.777   1.194  1.00  0.00           H  
HETATM   10  H4  UNL     1      -0.129   1.877   0.003  1.00  0.00           H  
HETATM   11  H5  UNL     1       2.359   1.427  -0.259  1.00  0.00           H  
HETATM   12  H6  UNL     1       2.999  -1.121  -0.306  1.00  0.00           H  
CONECT    1    2    7    8    9
CONECT    2    3    3    6
CONECT    3    4   10
CONECT    4    5    5   11
CONECT    5    6   12
END
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SMILES for #<Metabolite:0x00007f9250ef8b18>

CC1=CC=CS1
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INCHI for #<Metabolite:0x00007f9250ef8b18>

InChI=1S/C5H6S/c1-5-3-2-4-6-5/h2-4H,1H3
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Synonyms
ValueSource
2-MethylthiacyclopentadieneChEBI
2-MethylthiophenChEBI
2-ThiotoleneChEBI
a-ThiotoleneHMDB
Molecular FormulaC5H6S
Average Mass98.166
Monoisotopic Mass98.019020882
IUPAC Name2-methylthiophene
Traditional Name2-methylthiophene
CAS Registry Number554-14-3
SMILES
CC1=CC=CS1
InChI Identifier
InChI=1S/C5H6S/c1-5-3-2-4-6-5/h2-4H,1H3
InChI KeyXQQBUAPQHNYYRS-UHFFFAOYSA-N