Showing metabocard for 3,4-Dimethylthiophene (MMDBc0047657)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 15:36:17 UTC
Update Date2022-09-01 01:47:33 UTC
MiMeDB IDMMDBc0047657
Metabolite Identification
Common Name3,4-Dimethylthiophene
Description3,4-Dimethylthiophene is found in garden onion. 3,4-Dimethylthiophene is an odorant used in food flavouring.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x000055b76df6abd8>


  Mrv0541 05061306502D          

  7  7  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
   -0.8843    0.8843    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 C   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
  5  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  2  1  0  0  0  0
  6  4  2  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:0x000055b76df6abd8>

HMDB0032980
     RDKit          3D
3,4-Dimethylthiophene
 15 15  0  0  0  0  0  0  0  0999 V2000
   -1.5335   -0.9263    0.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6683    0.3021   -0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2700    1.5270   -0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0530    2.5824   -0.3754 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3246    1.4395   -0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6637    0.2528   -0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4941   -1.0086    0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4078   -0.6720    0.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8310   -1.3026   -0.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9600   -1.6875    0.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3501    1.7613   -0.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4064    1.6429   -0.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9128   -0.9942    1.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8927   -1.9048   -0.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2735   -1.0121   -0.7203 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  1  0
  5  6  2  0
  6  7  1  0
  6  2  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  3 11  1  0
  5 12  1  0
  7 13  1  0
  7 14  1  0
  7 15  1  0
M  END
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3D SDF for #<Metabolite:0x000055b76df6abd8>


  Mrv0541 05061306502D          

  7  7  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
   -0.8843    0.8843    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 C   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
  5  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  2  1  0  0  0  0
  6  4  2  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>
MMDBc0047657

> <DATABASE_NAME>
MIME

> <SMILES>
CC1=CSC=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C6H8S/c1-5-3-7-4-6(5)2/h3-4H,1-2H3

> <INCHI_KEY>
GPSFYJDZKSRMKZ-UHFFFAOYSA-N

> <FORMULA>
C6H8S

> <MOLECULAR_WEIGHT>
112.193

> <EXACT_MASS>
112.034670946

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
12.683693120591858

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4-dimethylthiophene

> <ALOGPS_LOGP>
2.69

> <JCHEM_LOGP>
2.780530547666667

> <ALOGPS_LOGS>
-2.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.574081826301711

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
33.2462

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4-dimethylthiophene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x000055b76df6abd8>

HMDB0032980
     RDKit          3D
3,4-Dimethylthiophene
 15 15  0  0  0  0  0  0  0  0999 V2000
   -1.5335   -0.9263    0.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6683    0.3021   -0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2700    1.5270   -0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0530    2.5824   -0.3754 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3246    1.4395   -0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6637    0.2528   -0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4941   -1.0086    0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4078   -0.6720    0.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8310   -1.3026   -0.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9600   -1.6875    0.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3501    1.7613   -0.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4064    1.6429   -0.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9128   -0.9942    1.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8927   -1.9048   -0.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2735   -1.0121   -0.7203 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  1  0
  5  6  2  0
  6  7  1  0
  6  2  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  3 11  1  0
  5 12  1  0
  7 13  1  0
  7 14  1  0
  7 15  1  0
M  END
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PDB for #<Metabolite:0x000055b76df6abd8>

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       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.651   1.651   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  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM    7  S   UNK     0       1.830  -0.290   0.000  0.00  0.00           S+0
CONECT    1    5                                                            
CONECT    2    6                                                            
CONECT    3    5    7                                                       
CONECT    4    6    7                                                       
CONECT    5    1    3    6                                                  
CONECT    6    2    4    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:0x000055b76df6abd8>

COMPND    HMDB0032980
HETATM    1  C1  UNL     1      -1.534  -0.926   0.199  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.668   0.302  -0.016  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.270   1.527  -0.164  1.00  0.00           C  
HETATM    4  S1  UNL     1       0.053   2.582  -0.375  1.00  0.00           S  
HETATM    5  C4  UNL     1       1.325   1.439  -0.269  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.664   0.253  -0.069  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.494  -1.009   0.074  1.00  0.00           C  
HETATM    8  H1  UNL     1      -2.408  -0.672   0.824  1.00  0.00           H  
HETATM    9  H2  UNL     1      -1.831  -1.303  -0.781  1.00  0.00           H  
HETATM   10  H3  UNL     1      -0.960  -1.687   0.764  1.00  0.00           H  
HETATM   11  H4  UNL     1      -2.350   1.761  -0.149  1.00  0.00           H  
HETATM   12  H5  UNL     1       2.406   1.643  -0.347  1.00  0.00           H  
HETATM   13  H6  UNL     1       1.913  -0.994   1.090  1.00  0.00           H  
HETATM   14  H7  UNL     1       0.893  -1.905  -0.061  1.00  0.00           H  
HETATM   15  H8  UNL     1       2.273  -1.012  -0.720  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3    3    6
CONECT    3    4   11
CONECT    4    5
CONECT    5    6    6   12
CONECT    6    7
CONECT    7   13   14   15
END
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SMILES for #<Metabolite:0x000055b76df6abd8>

CC1=CSC=C1C
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INCHI for #<Metabolite:0x000055b76df6abd8>

InChI=1S/C6H8S/c1-5-3-7-4-6(5)2/h3-4H,1-2H3
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SynonymsNot Available
Chemical FormulaC6H8S
Average Molecular Weight112.193
Monoisotopic Molecular Weight112.034670946
IUPAC Name3,4-dimethylthiophene
Traditional Name3,4-dimethylthiophene
CAS Registry NumberNot Available
SMILES
CC1=CSC=C1C
InChI Identifier
InChI=1S/C6H8S/c1-5-3-7-4-6(5)2/h3-4H,1-2H3
InChI KeyGPSFYJDZKSRMKZ-UHFFFAOYSA-N