Showing metabocard for 1-(Methylthio)-3-pentanone (MMDBc0033477)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:50:17 UTC
Update Date2022-08-31 22:36:19 UTC
Metabolite IDMMDBc0033477
Metabolite Identification
Common Name1-(Methylthio)-3-pentanone
Description1-(Methylthio)-3-pentanone belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. Based on a literature review very few articles have been published on 1-(Methylthio)-3-pentanone.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fecf84d3860>

522224
  Mrv0541 02241223132D          

  8  7  0  0  0  0            999 V2000
    5.2224    0.6188    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  4  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fecf84d3860>

HMDB0302366
     RDKit          3D
1-Methylthiopentan-3-one
 20 19  0  0  0  0  0  0  0  0999 V2000
   -2.5626    0.9668    0.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4876   -0.3777    0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1469   -0.9477   -0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -2.0665   -0.6195 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1163   -0.3342    0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9121    0.2578   -0.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4413    1.0109   -0.3269 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7097   -0.0579    0.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6385    1.1342    0.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3585    1.8004   -0.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9847    1.0805    1.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9163   -0.2983   -1.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1543   -1.0744    0.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7574   -1.1121    0.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1029    0.3997    1.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1282   -0.6035   -1.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2769    1.0240   -1.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4071   -0.7518    1.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1780   -0.6190   -0.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5267    0.5689    0.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  5 14  1  0
  5 15  1  0
  6 16  1  0
  6 17  1  0
  8 18  1  0
  8 19  1  0
  8 20  1  0
M  END
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3D SDF for #<Metabolite:0x00007fecf84d3860>

522224
  Mrv0541 02241223132D          

  8  7  0  0  0  0            999 V2000
    5.2224    0.6188    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  4  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033477

> <DATABASE_NAME>
MIME

> <SMILES>
CCC(=O)CCSC

> <INCHI_IDENTIFIER>
InChI=1S/C6H12OS/c1-3-6(7)4-5-8-2/h3-5H2,1-2H3

> <INCHI_KEY>
LEZZIANNWFYCND-UHFFFAOYSA-N

> <FORMULA>
C6H12OS

> <MOLECULAR_WEIGHT>
132.224

> <EXACT_MASS>
132.060885696

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
15.264274623203743

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(methylsulfanyl)pentan-3-one

> <ALOGPS_LOGP>
1.83

> <JCHEM_LOGP>
1.864958951666667

> <ALOGPS_LOGS>
-1.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.318395358682658

> <JCHEM_PKA_STRONGEST_BASIC>
-7.357016143489597

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
37.902899999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.97e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(methylsulfanyl)pentan-3-one

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007fecf84d3860>

HMDB0302366
     RDKit          3D
1-Methylthiopentan-3-one
 20 19  0  0  0  0  0  0  0  0999 V2000
   -2.5626    0.9668    0.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4876   -0.3777    0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1469   -0.9477   -0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -2.0665   -0.6195 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1163   -0.3342    0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9121    0.2578   -0.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4413    1.0109   -0.3269 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7097   -0.0579    0.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6385    1.1342    0.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3585    1.8004   -0.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9847    1.0805    1.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9163   -0.2983   -1.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1543   -1.0744    0.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7574   -1.1121    0.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1029    0.3997    1.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1282   -0.6035   -1.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2769    1.0240   -1.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4071   -0.7518    1.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1780   -0.6190   -0.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5267    0.5689    0.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  5 14  1  0
  5 15  1  0
  6 16  1  0
  6 17  1  0
  8 18  1  0
  8 19  1  0
  8 20  1  0
M  END
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PDB for #<Metabolite:0x00007fecf84d3860>

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 522224                                            
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  S   UNK     0       9.748   1.155   0.000  0.00  0.00           S+0
HETATM    2  O   UNK     0       5.748  -1.155   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       7.081   1.155   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.748   0.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.414   1.155   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.415   0.385   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.080   0.385   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.082   0.385   0.000  0.00  0.00           C+0
CONECT    1    6    8                                                       
CONECT    2    4                                                            
CONECT    3    4    6                                                       
CONECT    4    2    3    5                                                  
CONECT    5    4    7                                                       
CONECT    6    1    3                                                       
CONECT    7    5                                                            
CONECT    8    1                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for #<Metabolite:0x00007fecf84d3860>

COMPND    HMDB0302366
HETATM    1  C1  UNL     1      -2.563   0.967   0.658  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.488  -0.378   0.028  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.147  -0.948  -0.090  1.00  0.00           C  
HETATM    4  O1  UNL     1      -1.101  -2.067  -0.620  1.00  0.00           O  
HETATM    5  C4  UNL     1       0.116  -0.334   0.350  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.912   0.258  -0.780  1.00  0.00           C  
HETATM    7  S1  UNL     1       2.441   1.011  -0.327  1.00  0.00           S  
HETATM    8  C6  UNL     1       3.710  -0.058   0.310  1.00  0.00           C  
HETATM    9  H1  UNL     1      -3.638   1.134   0.960  1.00  0.00           H  
HETATM   10  H2  UNL     1      -2.358   1.800  -0.073  1.00  0.00           H  
HETATM   11  H3  UNL     1      -1.985   1.080   1.585  1.00  0.00           H  
HETATM   12  H4  UNL     1      -2.916  -0.298  -1.004  1.00  0.00           H  
HETATM   13  H5  UNL     1      -3.154  -1.074   0.577  1.00  0.00           H  
HETATM   14  H6  UNL     1       0.757  -1.112   0.822  1.00  0.00           H  
HETATM   15  H7  UNL     1      -0.103   0.400   1.157  1.00  0.00           H  
HETATM   16  H8  UNL     1       1.128  -0.604  -1.482  1.00  0.00           H  
HETATM   17  H9  UNL     1       0.277   1.024  -1.277  1.00  0.00           H  
HETATM   18  H10 UNL     1       3.407  -0.752   1.091  1.00  0.00           H  
HETATM   19  H11 UNL     1       4.178  -0.619  -0.551  1.00  0.00           H  
HETATM   20  H12 UNL     1       4.527   0.569   0.726  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3   12   13
CONECT    3    4    4    5
CONECT    5    6   14   15
CONECT    6    7   16   17
CONECT    7    8
CONECT    8   18   19   20
END
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SMILES for #<Metabolite:0x00007fecf84d3860>

CCC(=O)CCSC
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INCHI for #<Metabolite:0x00007fecf84d3860>

InChI=1S/C6H12OS/c1-3-6(7)4-5-8-2/h3-5H2,1-2H3
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SynonymsNot Available
Molecular FormulaC6H12OS
Average Mass132.224
Monoisotopic Mass132.060885696
IUPAC Name1-(methylsulfanyl)pentan-3-one
Traditional Name1-(methylsulfanyl)pentan-3-one
CAS Registry Number66735-69-1
SMILES
CCC(=O)CCSC
InChI Identifier
InChI=1S/C6H12OS/c1-3-6(7)4-5-8-2/h3-5H2,1-2H3
InChI KeyLEZZIANNWFYCND-UHFFFAOYSA-N