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Showing metabocard for 2-Hexylbenzothiazole (HMDB0040032)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:34:46 UTC
Update Date2022-03-07 02:56:26 UTC
HMDB IDHMDB0040032
Secondary Accession Numbers
  • HMDB40032
Metabolite Identification
Common Name2-Hexylbenzothiazole
Description2-Hexylbenzothiazole belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom). 2-Hexylbenzothiazole has been detected, but not quantified in, nuts. This could make 2-hexylbenzothiazole a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Hexylbenzothiazole.
Structure
Data?1563863479
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040032 (2-Hexylbenzothiazole)


  Mrv0541 05061311352D          

 15 16  0  0  0  0            999 V2000
    3.8795    4.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5940    4.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3084    4.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0229    4.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7374    4.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7095    5.6786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2970    6.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2970    4.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4720    6.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4519    4.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4720    4.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0595    5.6786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1663    4.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9200    4.3511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2526    5.5071    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  5  1  0  0  0  0
 11  8  2  0  0  0  0
 12  9  2  0  0  0  0
 12 11  1  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
Download

3D MOL for HMDB0040032 (2-Hexylbenzothiazole)

HMDB0040032
     RDKit          3D
2-Hexylbenzothiazole
 32 33  0  0  0  0  0  0  0  0999 V2000
    4.4519    1.1497   -0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6883   -0.1273    0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.0024   -0.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4641   -1.2141   -0.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2208   -1.5046    1.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5336   -0.3889    1.8429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7962   -0.0712    1.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4603   -0.5860    0.2514 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6363   -0.1269   -0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4531   -0.5842   -1.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6657   -0.0033   -1.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1986    1.0345   -0.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3916    1.4747    0.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1387    0.9011    0.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8705    1.1312    1.8204 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5472    0.9706   -0.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1105    1.6375   -1.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2489    1.8656    0.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6739   -0.2653    1.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2764   -0.9506   -0.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8696    0.9307   -0.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4666    0.1046   -1.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0164   -2.0846   -0.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5443   -1.1117   -0.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7176   -2.4721    1.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2258   -1.6298    1.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3804   -0.6290    2.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1519    0.5287    1.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1367   -1.3858   -1.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3050   -0.3505   -2.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1457    1.4834   -0.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7188    2.2760    1.0859 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  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15  7  1  0
 14  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
 10 29  1  0
 11 30  1  0
 12 31  1  0
 13 32  1  0
M  END
Download

3D SDF for HMDB0040032 (2-Hexylbenzothiazole)


  Mrv0541 05061311352D          

 15 16  0  0  0  0            999 V2000
    3.8795    4.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5940    4.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3084    4.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0229    4.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7374    4.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7095    5.6786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2970    6.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2970    4.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4720    6.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4519    4.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4720    4.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0595    5.6786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1663    4.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9200    4.3511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2526    5.5071    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  5  1  0  0  0  0
 11  8  2  0  0  0  0
 12  9  2  0  0  0  0
 12 11  1  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>
HMDB0040032

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCC1=NC2=CC=CC=C2S1

> <INCHI_IDENTIFIER>
InChI=1S/C13H17NS/c1-2-3-4-5-10-13-14-11-8-6-7-9-12(11)15-13/h6-9H,2-5,10H2,1H3

> <INCHI_KEY>
XETMGEVGSLTKRW-UHFFFAOYSA-N

> <FORMULA>
C13H17NS

> <MOLECULAR_WEIGHT>
219.346

> <EXACT_MASS>
219.108170239

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
26.392968246490028

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hexyl-1,3-benzothiazole

> <ALOGPS_LOGP>
5.19

> <JCHEM_LOGP>
4.715347003

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.837021424969779

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
64.6003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.86e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hexyl-1,3-benzothiazole

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0040032 (2-Hexylbenzothiazole)

HMDB0040032
     RDKit          3D
2-Hexylbenzothiazole
 32 33  0  0  0  0  0  0  0  0999 V2000
    4.4519    1.1497   -0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6883   -0.1273    0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.0024   -0.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4641   -1.2141   -0.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2208   -1.5046    1.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5336   -0.3889    1.8429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7962   -0.0712    1.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4603   -0.5860    0.2514 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6363   -0.1269   -0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4531   -0.5842   -1.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6657   -0.0033   -1.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1986    1.0345   -0.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3916    1.4747    0.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1387    0.9011    0.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8705    1.1312    1.8204 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5472    0.9706   -0.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1105    1.6375   -1.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2489    1.8656    0.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6739   -0.2653    1.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2764   -0.9506   -0.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8696    0.9307   -0.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4666    0.1046   -1.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0164   -2.0846   -0.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5443   -1.1117   -0.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7176   -2.4721    1.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2258   -1.6298    1.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3804   -0.6290    2.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1519    0.5287    1.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1367   -1.3858   -1.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3050   -0.3505   -2.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1457    1.4834   -0.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7188    2.2760    1.0859 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  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15  7  1  0
 14  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
 10 29  1  0
 11 30  1  0
 12 31  1  0
 13 32  1  0
M  END
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PDB for HMDB0040032 (2-Hexylbenzothiazole)

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       7.242   8.748   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.575   7.978   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.909   8.748   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.243   7.978   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.576   8.748   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      19.991  10.600   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.221  11.934   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.221   9.267   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.681  11.934   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.910   7.978   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.681   9.267   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.911  10.600   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.244   8.748   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      16.651   8.122   0.000  0.00  0.00           N+0
HETATM   15  S   UNK     0      15.405  10.280   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4   10                                                       
CONECT    6    7    8                                                       
CONECT    7    6    9                                                       
CONECT    8    6   11                                                       
CONECT    9    7   12                                                       
CONECT   10    5   13                                                       
CONECT   11    8   12   14                                                  
CONECT   12    9   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   32    0
END
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3D PDB for HMDB0040032 (2-Hexylbenzothiazole)

COMPND    HMDB0040032
HETATM    1  C1  UNL     1       4.452   1.150  -0.247  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.688  -0.127   0.058  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.329  -0.002  -0.558  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.464  -1.214  -0.327  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.221  -1.505   1.114  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.534  -0.389   1.843  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.796  -0.071   1.266  1.00  0.00           C  
HETATM    8  N1  UNL     1      -1.460  -0.586   0.251  1.00  0.00           N  
HETATM    9  C8  UNL     1      -2.636  -0.127  -0.066  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.453  -0.584  -1.125  1.00  0.00           C  
HETATM   11  C10 UNL     1      -4.666  -0.003  -1.337  1.00  0.00           C  
HETATM   12  C11 UNL     1      -5.199   1.034  -0.585  1.00  0.00           C  
HETATM   13  C12 UNL     1      -4.392   1.475   0.448  1.00  0.00           C  
HETATM   14  C13 UNL     1      -3.139   0.901   0.695  1.00  0.00           C  
HETATM   15  S1  UNL     1      -1.871   1.131   1.820  1.00  0.00           S  
HETATM   16  H1  UNL     1       5.547   0.971  -0.309  1.00  0.00           H  
HETATM   17  H2  UNL     1       4.111   1.637  -1.173  1.00  0.00           H  
HETATM   18  H3  UNL     1       4.249   1.866   0.593  1.00  0.00           H  
HETATM   19  H4  UNL     1       3.674  -0.265   1.145  1.00  0.00           H  
HETATM   20  H5  UNL     1       4.276  -0.951  -0.443  1.00  0.00           H  
HETATM   21  H6  UNL     1       1.870   0.931  -0.206  1.00  0.00           H  
HETATM   22  H7  UNL     1       2.467   0.105  -1.656  1.00  0.00           H  
HETATM   23  H8  UNL     1       2.016  -2.085  -0.757  1.00  0.00           H  
HETATM   24  H9  UNL     1       0.544  -1.112  -0.919  1.00  0.00           H  
HETATM   25  H10 UNL     1       0.718  -2.472   1.210  1.00  0.00           H  
HETATM   26  H11 UNL     1       2.226  -1.630   1.601  1.00  0.00           H  
HETATM   27  H12 UNL     1       0.380  -0.629   2.913  1.00  0.00           H  
HETATM   28  H13 UNL     1       1.152   0.529   1.786  1.00  0.00           H  
HETATM   29  H14 UNL     1      -3.137  -1.386  -1.771  1.00  0.00           H  
HETATM   30  H15 UNL     1      -5.305  -0.350  -2.153  1.00  0.00           H  
HETATM   31  H16 UNL     1      -6.146   1.483  -0.756  1.00  0.00           H  
HETATM   32  H17 UNL     1      -4.719   2.276   1.086  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    8   15
CONECT    8    9
CONECT    9   10   10   14
CONECT   10   11   29
CONECT   11   12   12   30
CONECT   12   13   31
CONECT   13   14   14   32
CONECT   14   15
END
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SMILES for HMDB0040032 (2-Hexylbenzothiazole)

CCCCCCC1=NC2=CC=CC=C2S1
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INCHI for HMDB0040032 (2-Hexylbenzothiazole)

InChI=1S/C13H17NS/c1-2-3-4-5-10-13-14-11-8-6-7-9-12(11)15-13/h6-9H,2-5,10H2,1H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC13H17NS
Average Molecular Weight219.346
Monoisotopic Molecular Weight219.108170239
IUPAC Name2-hexyl-1,3-benzothiazole
Traditional Name2-hexyl-1,3-benzothiazole
CAS Registry Number65718-88-9
SMILES
CCCCCCC1=NC2=CC=CC=C2S1
InChI Identifier
InChI=1S/C13H17NS/c1-2-3-4-5-10-13-14-11-8-6-7-9-12(11)15-13/h6-9H,2-5,10H2,1H3
InChI KeyXETMGEVGSLTKRW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzothiazoles
Sub ClassNot Available
Direct ParentBenzothiazoles
Alternative Parents
Substituents
  • 1,3-benzothiazole
  • Benzenoid
  • Heteroaromatic compound
  • Thiazole
  • Azole
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point107 °CNot Available
Boiling Point317.00 to 318.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility1.33 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP5.063 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0089 g/LALOGPS
logP5.19ALOGPS
logP4.72ChemAxon
logS-4.4ALOGPS
pKa (Strongest Basic)2.84ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity64.6 m³·mol⁻¹ChemAxon
Polarizability26.39 ųChemAxon
Number of Rings2ChemAxon
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]+150.78531661259
DarkChem[M-H]-148.92731661259
DeepCCS[M+H]+152.73430932474
DeepCCS[M-H]-148.71430932474
DeepCCS[M-2H]-186.02930932474
DeepCCS[M+Na]+161.70730932474
AllCCS[M+H]+150.632859911
AllCCS[M+H-H2O]+146.832859911
AllCCS[M+NH4]+154.132859911
AllCCS[M+Na]+155.132859911
AllCCS[M-H]-156.732859911
AllCCS[M+Na-2H]-157.232859911
AllCCS[M+HCOO]-157.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-HexylbenzothiazoleCCCCCCC1=NC2=CC=CC=C2S12405.3Standard polar33892256
2-HexylbenzothiazoleCCCCCCC1=NC2=CC=CC=C2S11820.3Standard non polar33892256
2-HexylbenzothiazoleCCCCCCC1=NC2=CC=CC=C2S11835.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hexylbenzothiazole GC-MS (Non-derivatized) - 70eV, Positivesplash10-004m-8910000000-b75815069d4e861902422017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hexylbenzothiazole 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-Hexylbenzothiazole 10V, Positive-QTOFsplash10-00di-0090000000-c3ebcff537a7e87b6e2d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexylbenzothiazole 20V, Positive-QTOFsplash10-00di-4190000000-9a2f9c3f2afd83ea4e612017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexylbenzothiazole 40V, Positive-QTOFsplash10-052f-9200000000-1234e6ec31239d55005b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexylbenzothiazole 10V, Negative-QTOFsplash10-014i-0090000000-05c43825283f328da2be2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexylbenzothiazole 20V, Negative-QTOFsplash10-014i-0090000000-90fe0499ab1a3f8515b02017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexylbenzothiazole 40V, Negative-QTOFsplash10-001i-4900000000-64fe4e68a5a8d27e43d42017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexylbenzothiazole 10V, Negative-QTOFsplash10-014i-0090000000-431bc15ea15f1cdb3f572021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexylbenzothiazole 20V, Negative-QTOFsplash10-014i-0090000000-df71999d30ff8b7bd1a52021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexylbenzothiazole 40V, Negative-QTOFsplash10-001i-0900000000-b233786972b438a8d6c92021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexylbenzothiazole 10V, Positive-QTOFsplash10-00di-0090000000-749d17ba2bafc207404c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexylbenzothiazole 20V, Positive-QTOFsplash10-00di-0290000000-f3ed093d0f6434fa25cb2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexylbenzothiazole 40V, Positive-QTOFsplash10-002k-5910000000-102d358a5732f0742da82021-09-24Wishart 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 IDFDB019714
KNApSAcK IDNot Available
Chemspider ID16496520
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12420234
PDB IDNot Available
ChEBI ID174110
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1119841
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.. .