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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:37:58 UTC

Update Date

2022-03-07 02:56:28 UTC

HMDB ID

HMDB0040093

Secondary Accession Numbers

HMDB40093

Metabolite Identification

Common Name

4,5-Dimethyl-2-octylthiazole

Description

4,5-Dimethyl-2-octylthiazole belongs to the class of organic compounds known as 2,4,5-trisubstituted thiazoles. 2,4,5-trisubstituted thiazoles are compounds containing a thiazole ring substituted at positions 2, 4 and 5 only. Based on a literature review very few articles have been published on 4,5-Dimethyl-2-octylthiazole.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0040093
     RDKit          3D
4,5-Dimethyl-2-octylthiazole
 38 38  0  0  0  0  0  0  0  0999 V2000
    5.5316    0.0024   -1.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8188   -0.2403    0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4310   -0.8010    0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5602    0.1227   -0.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2059   -0.4721   -0.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4738   -0.7436    0.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2418    0.4859    1.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5751    1.5281    0.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9071    0.9439    0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9981    0.9817    0.8421 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0913    0.4358    0.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3689    0.4504    1.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0693   -0.1692   -0.8114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1989   -0.8690   -1.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4453    0.0942   -1.2846 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5360    0.4197   -0.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0181    0.7660   -1.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7230   -0.9298   -1.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3956   -0.9533    0.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7173    0.7215    0.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4197   -1.8024   -0.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9793   -0.8791    1.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0020    0.2606   -1.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5418    1.1241   -0.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3368   -1.4486   -1.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5975    0.1495   -1.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0346   -1.4687    0.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5204   -1.1890    0.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3767    0.1627    2.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1810    0.8756    1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7591    2.3793    1.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1097    1.8800   -0.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3634    1.2330    1.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4171   -0.5313    1.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2353    0.5796    0.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5618   -1.7343   -0.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9778   -0.1155   -1.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7705   -1.2492   -2.4693 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 13 15  1  0
 15  9  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
 12 33  1  0
 12 34  1  0
 12 35  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
M  END


  Mrv0541 05061311372D          

 15 15  0  0  0  0            999 V2000
    3.5108    5.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3528    5.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4554    6.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2253    4.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9398    5.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6542    4.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3687    5.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0832    4.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7976    5.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5121    4.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5323    5.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1198    6.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2266    5.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9803    4.8099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3128    5.9660    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  2  1  0  0  0  0
 12  3  1  0  0  0  0
 12 11  2  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 14 13  2  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040093

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCC1=NC(C)=C(C)S1

> <INCHI_IDENTIFIER>
InChI=1S/C13H23NS/c1-4-5-6-7-8-9-10-13-14-11(2)12(3)15-13/h4-10H2,1-3H3

> <INCHI_KEY>
HGRFDZGIRVFJRV-UHFFFAOYSA-N

> <FORMULA>
C13H23NS

> <MOLECULAR_WEIGHT>
225.393

> <EXACT_MASS>
225.155120431

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
28.929877193288128

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,5-dimethyl-2-octyl-1,3-thiazole

> <ALOGPS_LOGP>
5.39

> <JCHEM_LOGP>
4.900282142333334

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.844387494415006

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
67.58779999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.40e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5-dimethyl-2-octyl-1,3-thiazole

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0040093
     RDKit          3D
4,5-Dimethyl-2-octylthiazole
 38 38  0  0  0  0  0  0  0  0999 V2000
    5.5316    0.0024   -1.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8188   -0.2403    0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4310   -0.8010    0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5602    0.1227   -0.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2059   -0.4721   -0.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4738   -0.7436    0.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2418    0.4859    1.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5751    1.5281    0.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9071    0.9439    0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9981    0.9817    0.8421 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0913    0.4358    0.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3689    0.4504    1.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0693   -0.1692   -0.8114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1989   -0.8690   -1.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4453    0.0942   -1.2846 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5360    0.4197   -0.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0181    0.7660   -1.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7230   -0.9298   -1.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3956   -0.9533    0.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7173    0.7215    0.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4197   -1.8024   -0.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9793   -0.8791    1.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0020    0.2606   -1.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5418    1.1241   -0.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3368   -1.4486   -1.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5975    0.1495   -1.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0346   -1.4687    0.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5204   -1.1890    0.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3767    0.1627    2.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1810    0.8756    1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7591    2.3793    1.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1097    1.8800   -0.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3634    1.2330    1.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4171   -0.5313    1.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2353    0.5796    0.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5618   -1.7343   -0.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9778   -0.1155   -1.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7705   -1.2492   -2.4693 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 13 15  1  0
 15  9  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
 12 33  1  0
 12 34  1  0
 12 35  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
M  END

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       6.553   9.605   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      21.192   9.962   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      19.517  12.864   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.887   8.835   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.221   9.605   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.555   8.835   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.888   9.605   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.222   8.835   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.556   9.605   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.889   8.835   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.660  10.123   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.890  11.457   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.223   9.605   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      18.630   8.978   0.000  0.00  0.00           N+0
HETATM   15  S   UNK     0      17.384  11.137   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2   11                                                            
CONECT    3   12                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   13                                                       
CONECT   11    2   12   14                                                  
CONECT   12    3   11   15                                                  
CONECT   13   10   14   15                                                  
CONECT   14   11   13                                                       
CONECT   15   12   13                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0040093
HETATM    1  C1  UNL     1       5.532   0.002  -1.037  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.819  -0.240   0.273  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.431  -0.801   0.059  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.560   0.123  -0.744  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.206  -0.472  -0.928  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.474  -0.744   0.347  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.242   0.486   1.174  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.575   1.528   0.445  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.907   0.944   0.092  1.00  0.00           C  
HETATM   10  N1  UNL     1      -2.998   0.982   0.842  1.00  0.00           N  
HETATM   11  C10 UNL     1      -4.091   0.436   0.419  1.00  0.00           C  
HETATM   12  C11 UNL     1      -5.369   0.450   1.238  1.00  0.00           C  
HETATM   13  C12 UNL     1      -4.069  -0.169  -0.811  1.00  0.00           C  
HETATM   14  C13 UNL     1      -5.199  -0.869  -1.521  1.00  0.00           C  
HETATM   15  S1  UNL     1      -2.445   0.094  -1.285  1.00  0.00           S  
HETATM   16  H1  UNL     1       6.536   0.420  -0.772  1.00  0.00           H  
HETATM   17  H2  UNL     1       5.018   0.766  -1.627  1.00  0.00           H  
HETATM   18  H3  UNL     1       5.723  -0.930  -1.584  1.00  0.00           H  
HETATM   19  H4  UNL     1       5.396  -0.953   0.858  1.00  0.00           H  
HETATM   20  H5  UNL     1       4.717   0.721   0.797  1.00  0.00           H  
HETATM   21  H6  UNL     1       3.420  -1.802  -0.376  1.00  0.00           H  
HETATM   22  H7  UNL     1       2.979  -0.879   1.092  1.00  0.00           H  
HETATM   23  H8  UNL     1       3.002   0.261  -1.763  1.00  0.00           H  
HETATM   24  H9  UNL     1       2.542   1.124  -0.265  1.00  0.00           H  
HETATM   25  H10 UNL     1       1.337  -1.449  -1.450  1.00  0.00           H  
HETATM   26  H11 UNL     1       0.598   0.150  -1.643  1.00  0.00           H  
HETATM   27  H12 UNL     1       1.035  -1.469   0.938  1.00  0.00           H  
HETATM   28  H13 UNL     1      -0.520  -1.189   0.053  1.00  0.00           H  
HETATM   29  H14 UNL     1      -0.377   0.163   2.058  1.00  0.00           H  
HETATM   30  H15 UNL     1       1.181   0.876   1.570  1.00  0.00           H  
HETATM   31  H16 UNL     1      -0.759   2.379   1.097  1.00  0.00           H  
HETATM   32  H17 UNL     1      -0.110   1.880  -0.476  1.00  0.00           H  
HETATM   33  H18 UNL     1      -5.363   1.233   1.995  1.00  0.00           H  
HETATM   34  H19 UNL     1      -5.417  -0.531   1.735  1.00  0.00           H  
HETATM   35  H20 UNL     1      -6.235   0.580   0.564  1.00  0.00           H  
HETATM   36  H21 UNL     1      -5.562  -1.734  -0.952  1.00  0.00           H  
HETATM   37  H22 UNL     1      -5.978  -0.115  -1.731  1.00  0.00           H  
HETATM   38  H23 UNL     1      -4.771  -1.249  -2.469  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3   19   20
CONECT    3    4   21   22
CONECT    4    5   23   24
CONECT    5    6   25   26
CONECT    6    7   27   28
CONECT    7    8   29   30
CONECT    8    9   31   32
CONECT    9   10   10   15
CONECT   10   11
CONECT   11   12   13   13
CONECT   12   33   34   35
CONECT   13   14   15
CONECT   14   36   37   38
END

HMDB0040093
     RDKit          3D
4,5-Dimethyl-2-octylthiazole
 38 38  0  0  0  0  0  0  0  0999 V2000
    5.5316    0.0024   -1.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8188   -0.2403    0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4310   -0.8010    0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5602    0.1227   -0.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2059   -0.4721   -0.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4738   -0.7436    0.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2418    0.4859    1.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5751    1.5281    0.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9071    0.9439    0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9981    0.9817    0.8421 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0913    0.4358    0.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3689    0.4504    1.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0693   -0.1692   -0.8114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1989   -0.8690   -1.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4453    0.0942   -1.2846 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5360    0.4197   -0.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0181    0.7660   -1.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7230   -0.9298   -1.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3956   -0.9533    0.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7173    0.7215    0.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4197   -1.8024   -0.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9793   -0.8791    1.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0020    0.2606   -1.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5418    1.1241   -0.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3368   -1.4486   -1.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5975    0.1495   -1.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0346   -1.4687    0.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5204   -1.1890    0.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3767    0.1627    2.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1810    0.8756    1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7591    2.3793    1.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1097    1.8800   -0.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3634    1.2330    1.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4171   -0.5313    1.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2353    0.5796    0.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5618   -1.7343   -0.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9778   -0.1155   -1.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7705   -1.2492   -2.4693 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 13 15  1  0
 15  9  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
 12 33  1  0
 12 34  1  0
 12 35  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₃H₂₃NS

Average Molecular Weight

225.393

Monoisotopic Molecular Weight

225.155120431

IUPAC Name

4,5-dimethyl-2-octyl-1,3-thiazole

Traditional Name

4,5-dimethyl-2-octyl-1,3-thiazole

CAS Registry Number

87262-52-0

SMILES

CCCCCCCCC1=NC(C)=C(C)S1

InChI Identifier

InChI=1S/C13H23NS/c1-4-5-6-7-8-9-10-13-14-11(2)12(3)15-13/h4-10H2,1-3H3

InChI Key

HGRFDZGIRVFJRV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2,4,5-trisubstituted thiazoles. 2,4,5-Trisubstituted thiazoles are compounds containing a thiazole ring substituted at positions 2, 4 and 5 only.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Thiazoles

Direct Parent

2,4,5-trisubstituted thiazoles

Alternative Parents

Substituents

2,4,5-trisubstituted 1,3-thiazole
Heteroaromatic compound
Azacycle
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.21 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0034 g/L	ALOGPS
logP	5.39	ALOGPS
logP	4.9	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Basic)	3.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	12.89 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	67.59 m³·mol⁻¹	ChemAxon
Polarizability	28.93 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	154.831	31661259
DarkChem	[M-H]-	153.815	31661259
DeepCCS	[M+H]+	166.06	30932474
DeepCCS	[M-H]-	162.149	30932474
DeepCCS	[M-2H]-	199.315	30932474
DeepCCS	[M+Na]+	175.017	30932474
AllCCS	[M+H]+	155.4	32859911
AllCCS	[M+H-H2O]+	151.8	32859911
AllCCS	[M+NH4]+	158.7	32859911
AllCCS	[M+Na]+	159.6	32859911
AllCCS	[M-H]-	162.1	32859911
AllCCS	[M+Na-2H]-	163.2	32859911
AllCCS	[M+HCOO]-	164.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4,5-Dimethyl-2-octylthiazole	CCCCCCCCC1=NC(C)=C(C)S1	1944.4	Standard polar	33892256
4,5-Dimethyl-2-octylthiazole	CCCCCCCCC1=NC(C)=C(C)S1	1673.6	Standard non polar	33892256
4,5-Dimethyl-2-octylthiazole	CCCCCCCCC1=NC(C)=C(C)S1	1689.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4,5-Dimethyl-2-octylthiazole GC-MS (Non-derivatized) - 70eV, Positive	splash10-002f-9500000000-94c48c8a1f66900dd57e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,5-Dimethyl-2-octylthiazole GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,5-Dimethyl-2-octylthiazole 10V, Positive-QTOF	splash10-004i-0090000000-c175e292aed243aee293	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,5-Dimethyl-2-octylthiazole 20V, Positive-QTOF	splash10-004i-9580000000-3e5af66b8577ac94ce13	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,5-Dimethyl-2-octylthiazole 40V, Positive-QTOF	splash10-052f-9300000000-e9bbd2ebd72a46d4791c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,5-Dimethyl-2-octylthiazole 10V, Negative-QTOF	splash10-00di-0790000000-0f5a59d38ef9fb8cda22	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,5-Dimethyl-2-octylthiazole 20V, Negative-QTOF	splash10-00di-0390000000-74ceb24546d7aedfd9a6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,5-Dimethyl-2-octylthiazole 40V, Negative-QTOF	splash10-0kai-9300000000-1501416da6137af37b2a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,5-Dimethyl-2-octylthiazole 10V, Positive-QTOF	splash10-004i-0190000000-176aa3918534264bdde7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,5-Dimethyl-2-octylthiazole 20V, Positive-QTOF	splash10-0a6r-9420000000-e8cac311f4090a6706ce	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,5-Dimethyl-2-octylthiazole 40V, Positive-QTOF	splash10-0a4l-9300000000-d0abd31572217c6cf283	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,5-Dimethyl-2-octylthiazole 10V, Negative-QTOF	splash10-00di-0090000000-bed067a1546d08b4593a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,5-Dimethyl-2-octylthiazole 20V, Negative-QTOF	splash10-00di-0490000000-15cf075a1a381056a657	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,5-Dimethyl-2-octylthiazole 40V, Negative-QTOF	splash10-06tr-3900000000-c93fa438b099438b56ab	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB019780

KNApSAcK ID

Not Available

Chemspider ID

30777422

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15847444

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1633131

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 4,5-Dimethyl-2-octylthiazole (HMDB0040093)

MOL for HMDB0040093 (4,5-Dimethyl-2-octylthiazole)

3D MOL for HMDB0040093 (4,5-Dimethyl-2-octylthiazole)

3D SDF for HMDB0040093 (4,5-Dimethyl-2-octylthiazole)

3D-SDF for HMDB0040093 (4,5-Dimethyl-2-octylthiazole)

PDB for HMDB0040093 (4,5-Dimethyl-2-octylthiazole)

3D PDB for HMDB0040093 (4,5-Dimethyl-2-octylthiazole)

SMILES for HMDB0040093 (4,5-Dimethyl-2-octylthiazole)

INCHI for HMDB0040093 (4,5-Dimethyl-2-octylthiazole)

Structure for HMDB0040093 (4,5-Dimethyl-2-octylthiazole)

3D Structure for HMDB0040093 (4,5-Dimethyl-2-octylthiazole)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra