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Showing metabocard for 2-Hexyl-4,5-dimethylthiazole (HMDB0040091)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:37:52 UTC
Update Date2023-02-21 17:27:40 UTC
HMDB IDHMDB0040091
Secondary Accession Numbers
  • HMDB40091
Metabolite Identification
Common Name2-Hexyl-4,5-dimethylthiazole
Description2-Hexyl-4,5-dimethylthiazole 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 2-Hexyl-4,5-dimethylthiazole.
Structure
Data?1677000460
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040091 (2-Hexyl-4,5-dimethylthiazole)


  Mrv0541 05061311372D          

 13 13  0  0  0  0            999 V2000
    2.4489    4.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8619    4.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9645    5.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1634    3.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8779    4.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923    3.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3068    4.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0213    3.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0414    4.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6289    5.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7357    4.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4894    3.8538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8220    5.0098    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  2  1  0  0  0  0
 10  3  1  0  0  0  0
 10  9  2  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13 10  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0040091 (2-Hexyl-4,5-dimethylthiazole)

HMDB0040091
     RDKit          3D
2-Hexyl-4,5-dimethylthiazole
 32 32  0  0  0  0  0  0  0  0999 V2000
   -5.0380    0.0933   -0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3146   -0.7013    0.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8352   -0.7901    0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2784    0.6200    0.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7989    0.5781   -0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0386   -0.1964    0.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4073   -0.1827    0.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9355    0.4026   -0.5077 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2087    0.3304   -0.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8637    0.9825   -1.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9678   -0.3656    0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4579   -0.5990    0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7761   -0.8779    1.3053 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8662    1.1878   -0.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1394   -0.0456   -0.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7950   -0.2607   -1.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7082   -1.7281    0.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4323   -0.2442    1.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3591   -1.3641    1.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6954   -1.3067   -0.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8306    1.1788   -0.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3923    1.1040    1.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3851    1.6063   -0.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6436    0.1146   -1.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3248   -1.2546    1.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1556    0.3346    1.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6337    0.3045   -2.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2877    1.9548   -1.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1180    1.2175   -2.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9373   -0.1304    1.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6122   -1.7164    0.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8254   -0.2462   -0.7879 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  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 11 13  1  0
 13  7  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
 10 27  1  0
 10 28  1  0
 10 29  1  0
 12 30  1  0
 12 31  1  0
 12 32  1  0
M  END
Download

3D SDF for HMDB0040091 (2-Hexyl-4,5-dimethylthiazole)


  Mrv0541 05061311372D          

 13 13  0  0  0  0            999 V2000
    2.4489    4.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8619    4.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9645    5.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1634    3.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8779    4.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923    3.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3068    4.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0213    3.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0414    4.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6289    5.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7357    4.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4894    3.8538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8220    5.0098    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  2  1  0  0  0  0
 10  3  1  0  0  0  0
 10  9  2  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13 10  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040091

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCC1=NC(C)=C(C)S1

> <INCHI_IDENTIFIER>
InChI=1S/C11H19NS/c1-4-5-6-7-8-11-12-9(2)10(3)13-11/h4-8H2,1-3H3

> <INCHI_KEY>
KVNSTYMROSOFEA-UHFFFAOYSA-N

> <FORMULA>
C11H19NS

> <MOLECULAR_WEIGHT>
197.34

> <EXACT_MASS>
197.123820303

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
24.68570138111689

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.89

> <JCHEM_LOGP>
4.011144812333333

> <ALOGPS_LOGS>
-4.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.8443875019985714

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
58.385799999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e-02 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0040091 (2-Hexyl-4,5-dimethylthiazole)

HMDB0040091
     RDKit          3D
2-Hexyl-4,5-dimethylthiazole
 32 32  0  0  0  0  0  0  0  0999 V2000
   -5.0380    0.0933   -0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3146   -0.7013    0.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8352   -0.7901    0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2784    0.6200    0.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7989    0.5781   -0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0386   -0.1964    0.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4073   -0.1827    0.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9355    0.4026   -0.5077 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2087    0.3304   -0.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8637    0.9825   -1.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9678   -0.3656    0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4579   -0.5990    0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7761   -0.8779    1.3053 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8662    1.1878   -0.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1394   -0.0456   -0.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7950   -0.2607   -1.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7082   -1.7281    0.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4323   -0.2442    1.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3591   -1.3641    1.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6954   -1.3067   -0.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8306    1.1788   -0.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3923    1.1040    1.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3851    1.6063   -0.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6436    0.1146   -1.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3248   -1.2546    1.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1556    0.3346    1.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6337    0.3045   -2.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2877    1.9548   -1.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1180    1.2175   -2.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9373   -0.1304    1.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6122   -1.7164    0.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8254   -0.2462   -0.7879 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  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 11 13  1  0
 13  7  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
 10 27  1  0
 10 28  1  0
 10 29  1  0
 12 30  1  0
 12 31  1  0
 12 32  1  0
M  END
Download

PDB for HMDB0040091 (2-Hexyl-4,5-dimethylthiazole)

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       4.571   7.820   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.542   8.177   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.867  11.079   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.905   7.050   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.239   7.820   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.572   7.050   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.906   7.820   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.240   7.050   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.011   8.338   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.241   9.672   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.573   7.820   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      13.980   7.194   0.000  0.00  0.00           N+0
HETATM   13  S   UNK     0      12.734   9.352   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2    9                                                            
CONECT    3   10                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7   11                                                       
CONECT    9    2   10   12                                                  
CONECT   10    3    9   13                                                  
CONECT   11    8   12   13                                                  
CONECT   12    9   11                                                       
CONECT   13   10   11                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0040091 (2-Hexyl-4,5-dimethylthiazole)

COMPND    HMDB0040091
HETATM    1  C1  UNL     1      -5.038   0.093  -0.451  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.315  -0.701   0.595  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.835  -0.790   0.277  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.278   0.620   0.236  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.799   0.578  -0.080  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.039  -0.196   0.951  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.407  -0.183   0.556  1.00  0.00           C  
HETATM    8  N1  UNL     1       1.936   0.403  -0.508  1.00  0.00           N  
HETATM    9  C8  UNL     1       3.209   0.330  -0.722  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.864   0.983  -1.924  1.00  0.00           C  
HETATM   11  C10 UNL     1       3.968  -0.366   0.186  1.00  0.00           C  
HETATM   12  C11 UNL     1       5.458  -0.599   0.172  1.00  0.00           C  
HETATM   13  S1  UNL     1       2.776  -0.878   1.305  1.00  0.00           S  
HETATM   14  H1  UNL     1      -4.866   1.188  -0.377  1.00  0.00           H  
HETATM   15  H2  UNL     1      -6.139  -0.046  -0.312  1.00  0.00           H  
HETATM   16  H3  UNL     1      -4.795  -0.261  -1.473  1.00  0.00           H  
HETATM   17  H4  UNL     1      -4.708  -1.728   0.574  1.00  0.00           H  
HETATM   18  H5  UNL     1      -4.432  -0.244   1.575  1.00  0.00           H  
HETATM   19  H6  UNL     1      -2.359  -1.364   1.101  1.00  0.00           H  
HETATM   20  H7  UNL     1      -2.695  -1.307  -0.685  1.00  0.00           H  
HETATM   21  H8  UNL     1      -2.831   1.179  -0.518  1.00  0.00           H  
HETATM   22  H9  UNL     1      -2.392   1.104   1.220  1.00  0.00           H  
HETATM   23  H10 UNL     1      -0.385   1.606  -0.098  1.00  0.00           H  
HETATM   24  H11 UNL     1      -0.644   0.115  -1.075  1.00  0.00           H  
HETATM   25  H12 UNL     1      -0.325  -1.255   1.031  1.00  0.00           H  
HETATM   26  H13 UNL     1      -0.156   0.335   1.929  1.00  0.00           H  
HETATM   27  H14 UNL     1       4.634   0.305  -2.345  1.00  0.00           H  
HETATM   28  H15 UNL     1       4.288   1.955  -1.596  1.00  0.00           H  
HETATM   29  H16 UNL     1       3.118   1.217  -2.710  1.00  0.00           H  
HETATM   30  H17 UNL     1       5.937  -0.130   1.056  1.00  0.00           H  
HETATM   31  H18 UNL     1       5.612  -1.716   0.178  1.00  0.00           H  
HETATM   32  H19 UNL     1       5.825  -0.246  -0.788  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4   19   20
CONECT    4    5   21   22
CONECT    5    6   23   24
CONECT    6    7   25   26
CONECT    7    8    8   13
CONECT    8    9
CONECT    9   10   11   11
CONECT   10   27   28   29
CONECT   11   12   13
CONECT   12   30   31   32
END
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SMILES for HMDB0040091 (2-Hexyl-4,5-dimethylthiazole)

CCCCCCC1=NC(C)=C(C)S1
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INCHI for HMDB0040091 (2-Hexyl-4,5-dimethylthiazole)

InChI=1S/C11H19NS/c1-4-5-6-7-8-11-12-9(2)10(3)13-11/h4-8H2,1-3H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC11H19NS
Average Molecular Weight197.34
Monoisotopic Molecular Weight197.123820303
IUPAC Name2-hexyl-4,5-dimethyl-1,3-thiazole
Traditional Name2-hexyl-4,5-dimethyl-1,3-thiazole
CAS Registry Number87262-49-5
SMILES
CCCCCCC1=NC(C)=C(C)S1
InChI Identifier
InChI=1S/C11H19NS/c1-4-5-6-7-8-11-12-9(2)10(3)13-11/h4-8H2,1-3H3
InChI KeyKVNSTYMROSOFEA-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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassThiazoles
Direct Parent2,4,5-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 FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.014 g/LALOGPS
logP4.89ALOGPS
logP4.01ChemAxon
logS-4.1ALOGPS
pKa (Strongest Basic)3.84ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity58.39 m³·mol⁻¹ChemAxon
Polarizability24.69 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+146.31431661259
DarkChem[M-H]-144.51531661259
DeepCCS[M+H]+157.40730932474
DeepCCS[M-H]-153.50330932474
DeepCCS[M-2H]-190.89930932474
DeepCCS[M+Na]+166.54630932474
AllCCS[M+H]+145.632859911
AllCCS[M+H-H2O]+141.832859911
AllCCS[M+NH4]+149.232859911
AllCCS[M+Na]+150.232859911
AllCCS[M-H]-152.332859911
AllCCS[M+Na-2H]-153.532859911
AllCCS[M+HCOO]-155.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Hexyl-4,5-dimethylthiazoleCCCCCCC1=NC(C)=C(C)S11753.8Standard polar33892256
2-Hexyl-4,5-dimethylthiazoleCCCCCCC1=NC(C)=C(C)S11457.2Standard non polar33892256
2-Hexyl-4,5-dimethylthiazoleCCCCCCC1=NC(C)=C(C)S11482.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hexyl-4,5-dimethylthiazole GC-MS (Non-derivatized) - 70eV, Positivesplash10-004l-9700000000-947e5fd9ba93aada55642017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hexyl-4,5-dimethylthiazole GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexyl-4,5-dimethylthiazole 10V, Positive-QTOFsplash10-0002-0900000000-b2ecf9386830d77ca3352017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexyl-4,5-dimethylthiazole 20V, Positive-QTOFsplash10-0002-3900000000-2185f99644db10d309e32017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexyl-4,5-dimethylthiazole 40V, Positive-QTOFsplash10-052f-9200000000-69d5576cbf1ab9f4a7682017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexyl-4,5-dimethylthiazole 10V, Negative-QTOFsplash10-0002-0900000000-1d7f4582b9236a83eb932017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexyl-4,5-dimethylthiazole 20V, Negative-QTOFsplash10-0002-1900000000-566787dd6a5afdaba4892017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexyl-4,5-dimethylthiazole 40V, Negative-QTOFsplash10-0f89-9200000000-1274bf81f9f2196a08ed2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexyl-4,5-dimethylthiazole 10V, Negative-QTOFsplash10-0002-0900000000-aec7a36738cee0c035892021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexyl-4,5-dimethylthiazole 20V, Negative-QTOFsplash10-0002-1900000000-c17cd4d880ce1cabdf1c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexyl-4,5-dimethylthiazole 40V, Negative-QTOFsplash10-0bvr-4900000000-b26011a7936ffcc465582021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexyl-4,5-dimethylthiazole 10V, Positive-QTOFsplash10-0002-0900000000-6c66d94218abcda930492021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexyl-4,5-dimethylthiazole 20V, Positive-QTOFsplash10-002e-4900000000-dd8da69fab3072080b7b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexyl-4,5-dimethylthiazole 40V, Positive-QTOFsplash10-054o-9500000000-21f35a26e95e9c4483682021-09-22Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB019778
KNApSAcK IDNot Available
Chemspider ID30777418
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound86087415
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1633111
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .