Showing metabocard for 2-Methyl-3-thiophenethiol (MMDBc0033518)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:51:57 UTC
Update Date2022-08-31 22:36:33 UTC
MiMeDB IDMMDBc0033518
Metabolite Identification
Common Name2-Methyl-3-thiophenethiol
Description
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x000055b76dc70b58>


  Mrv0541 05061311242D          

  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
    0.1553   -0.1553    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
    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
   -0.8843    0.8843    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  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:0x000055b76dc70b58>

HMDB0039787
     RDKit          3D
2-Methyl-3-thiophenethiol
 13 13  0  0  0  0  0  0  0  0999 V2000
   -1.8948   -0.8110   -0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4055   -0.5896   -0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8554   -1.7023   -0.3539 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1988   -0.6855   -0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6143    0.5101    0.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2828    0.5561    0.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6427    2.0661    0.6775 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3596    0.1538   -0.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1020   -1.4911   -0.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2496   -1.2640    0.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2465   -0.9456   -0.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2798    1.3757    0.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8235    2.8273   -0.4885 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
  6  2  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:0x000055b76dc70b58>


  Mrv0541 05061311242D          

  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
    0.1553   -0.1553    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
    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
   -0.8843    0.8843    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  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>
MMDBc0033518

> <DATABASE_NAME>
MIME

> <SMILES>
CC1=C(S)C=CS1

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

> <INCHI_KEY>
AQXLMAYNBMTBHD-UHFFFAOYSA-N

> <FORMULA>
C5H6S2

> <MOLECULAR_WEIGHT>
130.231

> <EXACT_MASS>
129.991091572

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
13.5765645759104

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylthiophene-3-thiol

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
2.492755758

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.403736866692703

> <JCHEM_PKA_STRONGEST_BASIC>
-7.399136390966147

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
36.2299

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methylthiophene-3-thiol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x000055b76dc70b58>

HMDB0039787
     RDKit          3D
2-Methyl-3-thiophenethiol
 13 13  0  0  0  0  0  0  0  0999 V2000
   -1.8948   -0.8110   -0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4055   -0.5896   -0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8554   -1.7023   -0.3539 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1988   -0.6855   -0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6143    0.5101    0.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2828    0.5561    0.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6427    2.0661    0.6775 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3596    0.1538   -0.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1020   -1.4911   -0.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2496   -1.2640    0.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2465   -0.9456   -0.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2798    1.3757    0.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8235    2.8273   -0.4885 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
  6  2  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:0x000055b76dc70b58>

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       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM    6  S   UNK     0      -1.651   1.651   0.000  0.00  0.00           S+0
HETATM    7  S   UNK     0       2.306   1.175   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2    3    5                                                       
CONECT    3    2    7                                                       
CONECT    4    1    5    7                                                  
CONECT    5    2    4    6                                                  
CONECT    6    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:0x000055b76dc70b58>

COMPND    HMDB0039787
HETATM    1  C1  UNL     1      -1.895  -0.811  -0.068  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.405  -0.590  -0.035  1.00  0.00           C  
HETATM    3  S1  UNL     1       0.855  -1.702  -0.354  1.00  0.00           S  
HETATM    4  C3  UNL     1       2.199  -0.685  -0.107  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.614   0.510   0.223  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.283   0.556   0.258  1.00  0.00           C  
HETATM    7  S2  UNL     1      -0.643   2.066   0.677  1.00  0.00           S  
HETATM    8  H1  UNL     1      -2.360   0.154  -0.311  1.00  0.00           H  
HETATM    9  H2  UNL     1      -2.102  -1.491  -0.919  1.00  0.00           H  
HETATM   10  H3  UNL     1      -2.250  -1.264   0.876  1.00  0.00           H  
HETATM   11  H4  UNL     1       3.246  -0.946  -0.194  1.00  0.00           H  
HETATM   12  H5  UNL     1       2.280   1.376   0.442  1.00  0.00           H  
HETATM   13  H6  UNL     1      -0.823   2.827  -0.489  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3    6    6
CONECT    3    4
CONECT    4    5    5   11
CONECT    5    6   12
CONECT    6    7
CONECT    7   13
END
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SMILES for #<Metabolite:0x000055b76dc70b58>

CC1=C(S)C=CS1
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INCHI for #<Metabolite:0x000055b76dc70b58>

InChI=1S/C5H6S2/c1-4-5(6)2-3-7-4/h2-3,6H,1H3
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SynonymsNot Available
Chemical FormulaC5H6S2
Average Molecular Weight130.231
Monoisotopic Molecular Weight129.991091572
IUPAC Name2-methylthiophene-3-thiol
Traditional Name2-methylthiophene-3-thiol
CAS Registry Number2527-76-6
SMILES
CC1=C(S)C=CS1
InChI Identifier
InChI=1S/C5H6S2/c1-4-5(6)2-3-7-4/h2-3,6H,1H3
InChI KeyAQXLMAYNBMTBHD-UHFFFAOYSA-N