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Showing metabocard for 4-Ethyl-2-octylthiazole (HMDB0040115)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:39:08 UTC
Update Date2022-03-07 02:56:28 UTC
HMDB IDHMDB0040115
Secondary Accession Numbers
  • HMDB40115
Metabolite Identification
Common Name4-Ethyl-2-octylthiazole
Description4-Ethyl-2-octylthiazole belongs to the class of organic compounds known as 2,4-disubstituted thiazoles. 2,4-disubstituted thiazoles are compounds containing a thiazole ring substituted at the positions 2 and 3. Based on a literature review very few articles have been published on 4-Ethyl-2-octylthiazole.
Structure
Data?1563863491
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040115 (4-Ethyl-2-octylthiazole)


  Mrv0541 05061311382D          

 15 15  0  0  0  0            999 V2000
   -0.5662    5.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6113    6.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1483    6.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2758    5.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8628    5.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5772    6.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2917    5.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062    6.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7206    5.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4351    6.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0428    4.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4553    5.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1496    5.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9033    5.9808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2358    4.8247    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  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
 12  4  1  0  0  0  0
 12 11  2  0  0  0  0
 13 10  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 11  1  0  0  0  0
 15 13  1  0  0  0  0
M  END
Download

3D MOL for HMDB0040115 (4-Ethyl-2-octylthiazole)

HMDB0040115
     RDKit          3D
4-Ethyl-2-octylthiazole
 38 38  0  0  0  0  0  0  0  0999 V2000
   -5.6751   -0.0821   -0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5633   -1.0835   -0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3772   -0.5763   -0.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8471    0.7229   -0.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3933    0.6602    1.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2858   -0.3386    1.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0623   -0.0282    0.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0181   -1.0505    0.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157   -0.6786   -0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2314    0.1039    0.1996 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1818    0.3131   -0.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3657    1.2067   -0.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4640    0.3754    0.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0760   -0.3042   -1.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6046   -1.1523   -1.7131 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6899   -0.5770   -0.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6614    0.4875    0.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5799    0.6167   -1.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9130   -2.0082   -0.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3025   -1.3723    0.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7205   -0.4019   -1.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6189   -1.3772   -0.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0245    1.0515   -1.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6645    1.4684   -0.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2271    0.5261    1.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9531    1.6678    1.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9852   -0.2380    2.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5806   -1.3769    1.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3748    0.9643    0.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2861   -0.0289   -0.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502   -0.9320    1.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7180   -2.0818    0.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0875    1.9768    0.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7566    1.6519   -1.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3866    0.9709    0.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6669   -0.5352   -0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1312    0.0402    1.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7821   -0.2436   -2.7306 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
 12 13  1  0
 11 14  2  0
 14 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
 13 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
M  END
Download

3D SDF for HMDB0040115 (4-Ethyl-2-octylthiazole)


  Mrv0541 05061311382D          

 15 15  0  0  0  0            999 V2000
   -0.5662    5.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6113    6.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1483    6.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2758    5.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8628    5.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5772    6.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2917    5.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062    6.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7206    5.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4351    6.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0428    4.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4553    5.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1496    5.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9033    5.9808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2358    4.8247    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  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
 12  4  1  0  0  0  0
 12 11  2  0  0  0  0
 13 10  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 11  1  0  0  0  0
 15 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040115

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCC1=NC(CC)=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C13H23NS/c1-3-5-6-7-8-9-10-13-14-12(4-2)11-15-13/h11H,3-10H2,1-2H3

> <INCHI_KEY>
ZUKSKAIZUYAFJE-UHFFFAOYSA-N

> <FORMULA>
C13H23NS

> <MOLECULAR_WEIGHT>
225.393

> <EXACT_MASS>
225.155120431

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
28.734214797268397

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-ethyl-2-octyl-1,3-thiazole

> <ALOGPS_LOGP>
5.93

> <JCHEM_LOGP>
4.954957180000001

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.234232655851786

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
67.15839999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-ethyl-2-octyl-1,3-thiazole

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0040115 (4-Ethyl-2-octylthiazole)

HMDB0040115
     RDKit          3D
4-Ethyl-2-octylthiazole
 38 38  0  0  0  0  0  0  0  0999 V2000
   -5.6751   -0.0821   -0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5633   -1.0835   -0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3772   -0.5763   -0.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8471    0.7229   -0.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3933    0.6602    1.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2858   -0.3386    1.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0623   -0.0282    0.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0181   -1.0505    0.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157   -0.6786   -0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2314    0.1039    0.1996 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1818    0.3131   -0.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3657    1.2067   -0.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4640    0.3754    0.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0760   -0.3042   -1.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6046   -1.1523   -1.7131 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6899   -0.5770   -0.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6614    0.4875    0.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5799    0.6167   -1.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9130   -2.0082   -0.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3025   -1.3723    0.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7205   -0.4019   -1.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6189   -1.3772   -0.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0245    1.0515   -1.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6645    1.4684   -0.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2271    0.5261    1.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9531    1.6678    1.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9852   -0.2380    2.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5806   -1.3769    1.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3748    0.9643    0.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2861   -0.0289   -0.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502   -0.9320    1.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7180   -2.0818    0.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0875    1.9768    0.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7566    1.6519   -1.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3866    0.9709    0.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6669   -0.5352   -0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1312    0.0402    1.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7821   -0.2436   -2.7306 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
 12 13  1  0
 11 14  2  0
 14 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
 13 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
M  END
Download

PDB for HMDB0040115 (4-Ethyl-2-octylthiazole)

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      -1.057  10.538   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.208  11.588   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.277  11.308   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.581  10.181   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.611  10.538   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.944  11.308   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.278  10.538   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.612  11.308   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.945  10.538   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.279  11.308   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.280   8.686   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.050  10.020   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.613  10.538   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      11.019  11.164   0.000  0.00  0.00           N+0
HETATM   15  S   UNK     0       9.773   9.006   0.000  0.00  0.00           S+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2   12                                                       
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   13                                                       
CONECT   11   12   15                                                       
CONECT   12    4   11   14                                                  
CONECT   13   10   14   15                                                  
CONECT   14   12   13                                                       
CONECT   15   11   13                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END
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3D PDB for HMDB0040115 (4-Ethyl-2-octylthiazole)

COMPND    HMDB0040115
HETATM    1  C1  UNL     1      -5.675  -0.082  -0.187  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.563  -1.084  -0.114  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.377  -0.576  -0.885  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.847   0.723  -0.365  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.393   0.660   1.055  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.286  -0.339   1.280  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.062  -0.028   0.469  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.018  -1.051   0.724  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.216  -0.679  -0.121  1.00  0.00           C  
HETATM   10  N1  UNL     1       3.231   0.104   0.200  1.00  0.00           N  
HETATM   11  C10 UNL     1       4.182   0.313  -0.660  1.00  0.00           C  
HETATM   12  C11 UNL     1       5.366   1.207  -0.327  1.00  0.00           C  
HETATM   13  C12 UNL     1       6.464   0.375   0.287  1.00  0.00           C  
HETATM   14  C13 UNL     1       4.076  -0.304  -1.882  1.00  0.00           C  
HETATM   15  S1  UNL     1       2.605  -1.152  -1.713  1.00  0.00           S  
HETATM   16  H1  UNL     1      -6.690  -0.577  -0.195  1.00  0.00           H  
HETATM   17  H2  UNL     1      -5.661   0.488   0.780  1.00  0.00           H  
HETATM   18  H3  UNL     1      -5.580   0.617  -1.044  1.00  0.00           H  
HETATM   19  H4  UNL     1      -4.913  -2.008  -0.616  1.00  0.00           H  
HETATM   20  H5  UNL     1      -4.303  -1.372   0.922  1.00  0.00           H  
HETATM   21  H6  UNL     1      -3.720  -0.402  -1.934  1.00  0.00           H  
HETATM   22  H7  UNL     1      -2.619  -1.377  -0.926  1.00  0.00           H  
HETATM   23  H8  UNL     1      -2.024   1.052  -1.022  1.00  0.00           H  
HETATM   24  H9  UNL     1      -3.664   1.468  -0.428  1.00  0.00           H  
HETATM   25  H10 UNL     1      -3.227   0.526   1.761  1.00  0.00           H  
HETATM   26  H11 UNL     1      -1.953   1.668   1.301  1.00  0.00           H  
HETATM   27  H12 UNL     1      -0.985  -0.238   2.360  1.00  0.00           H  
HETATM   28  H13 UNL     1      -1.581  -1.377   1.140  1.00  0.00           H  
HETATM   29  H14 UNL     1       0.375   0.964   0.748  1.00  0.00           H  
HETATM   30  H15 UNL     1      -0.286  -0.029  -0.607  1.00  0.00           H  
HETATM   31  H16 UNL     1       1.350  -0.932   1.791  1.00  0.00           H  
HETATM   32  H17 UNL     1       0.718  -2.082   0.541  1.00  0.00           H  
HETATM   33  H18 UNL     1       5.088   1.977   0.405  1.00  0.00           H  
HETATM   34  H19 UNL     1       5.757   1.652  -1.256  1.00  0.00           H  
HETATM   35  H20 UNL     1       7.387   0.971   0.311  1.00  0.00           H  
HETATM   36  H21 UNL     1       6.667  -0.535  -0.347  1.00  0.00           H  
HETATM   37  H22 UNL     1       6.131   0.040   1.286  1.00  0.00           H  
HETATM   38  H23 UNL     1       4.782  -0.244  -2.731  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   14   14
CONECT   12   13   33   34
CONECT   13   35   36   37
CONECT   14   15   38
END
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SMILES for HMDB0040115 (4-Ethyl-2-octylthiazole)

CCCCCCCCC1=NC(CC)=CS1
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INCHI for HMDB0040115 (4-Ethyl-2-octylthiazole)

InChI=1S/C13H23NS/c1-3-5-6-7-8-9-10-13-14-12(4-2)11-15-13/h11H,3-10H2,1-2H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC13H23NS
Average Molecular Weight225.393
Monoisotopic Molecular Weight225.155120431
IUPAC Name4-ethyl-2-octyl-1,3-thiazole
Traditional Name4-ethyl-2-octyl-1,3-thiazole
CAS Registry Number96693-83-3
SMILES
CCCCCCCCC1=NC(CC)=CS1
InChI Identifier
InChI=1S/C13H23NS/c1-3-5-6-7-8-9-10-13-14-12(4-2)11-15-13/h11H,3-10H2,1-2H3
InChI KeyZUKSKAIZUYAFJE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 2,4-disubstituted thiazoles. 2,4-Disubstituted thiazoles are compounds containing a thiazole ring substituted at the positions 2 and 3.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassThiazoles
Direct Parent2,4-disubstituted thiazoles
Alternative Parents
Substituents
  • 2,4-disubstituted 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 locationSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.23 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0039 g/LALOGPS
logP5.93ALOGPS
logP4.95ChemAxon
logS-4.8ALOGPS
pKa (Strongest Basic)3.23ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity67.16 m³·mol⁻¹ChemAxon
Polarizability28.73 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]+156.48231661259
DarkChem[M-H]-153.81831661259
DeepCCS[M+H]+160.78830932474
DeepCCS[M-H]-156.77730932474
DeepCCS[M-2H]-194.37430932474
DeepCCS[M+Na]+169.98130932474
AllCCS[M+H]+156.632859911
AllCCS[M+H-H2O]+153.032859911
AllCCS[M+NH4]+159.932859911
AllCCS[M+Na]+160.832859911
AllCCS[M-H]-162.232859911
AllCCS[M+Na-2H]-163.232859911
AllCCS[M+HCOO]-164.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-Ethyl-2-octylthiazoleCCCCCCCCC1=NC(CC)=CS11978.0Standard polar33892256
4-Ethyl-2-octylthiazoleCCCCCCCCC1=NC(CC)=CS11682.8Standard non polar33892256
4-Ethyl-2-octylthiazoleCCCCCCCCC1=NC(CC)=CS11675.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Ethyl-2-octylthiazole GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ogv-9510000000-beb3bbf05af0bbcc7cc72017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Ethyl-2-octylthiazole GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Ethyl-2-octylthiazole 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 - 4-Ethyl-2-octylthiazole 10V, Positive-QTOFsplash10-004i-0090000000-e0892c4ae345549fcfff2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethyl-2-octylthiazole 20V, Positive-QTOFsplash10-004i-9580000000-ba59e1fbb0190365c9ad2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethyl-2-octylthiazole 40V, Positive-QTOFsplash10-0006-9200000000-b1763e058def5461f9d22017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethyl-2-octylthiazole 10V, Negative-QTOFsplash10-00di-0790000000-8e91ea084715612462822017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethyl-2-octylthiazole 20V, Negative-QTOFsplash10-00di-0290000000-c729482a9a7a1cfd1df52017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethyl-2-octylthiazole 40V, Negative-QTOFsplash10-053r-9500000000-1f3b680c3393d8ceb0012017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethyl-2-octylthiazole 10V, Negative-QTOFsplash10-00di-0090000000-bed067a1546d08b4593a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethyl-2-octylthiazole 20V, Negative-QTOFsplash10-00di-0290000000-3162203fa9a99bb213122021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethyl-2-octylthiazole 40V, Negative-QTOFsplash10-025a-6900000000-346f994cffd07c80c3ac2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethyl-2-octylthiazole 10V, Positive-QTOFsplash10-004i-0190000000-e78c449a267623243b562021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethyl-2-octylthiazole 20V, Positive-QTOFsplash10-0a6r-9330000000-47c80d787fda2b071a072021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethyl-2-octylthiazole 40V, Positive-QTOFsplash10-052f-9400000000-22442539bada7bbd25902021-09-22Wishart 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 IDFDB019802
KNApSAcK IDNot Available
Chemspider ID30777477
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound86124629
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1881921
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.. .