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Showing metabocard for 1-Dodecanethiol (HMDB0243867)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:05:22 UTC
Update Date2021-09-26 22:51:11 UTC
HMDB IDHMDB0243867
Secondary Accession NumbersNone
Metabolite Identification
Common Name1-Dodecanethiol
Description1-Dodecanethiol, also known as dodecylmercaptan, belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain. Based on a literature review a significant number of articles have been published on 1-Dodecanethiol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-dodecanethiol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Dodecanethiol is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0243867 (1-Dodecanethiol)


  Mrv1572004191601392D          

 13 12  0  0  0  0            999 V2000
    5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    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
  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 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0243867 (1-Dodecanethiol)

HMDB0243867
     RDKit          3D
1-Dodecanethiol
 39 38  0  0  0  0  0  0  0  0999 V2000
    5.7973   -0.3035   -0.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5192   -0.4216   -1.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3434    0.1950   -0.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0864   -0.4373    0.7619 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9235    0.1922    1.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6262    0.0914    0.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4311    0.7765    1.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7892    0.7677    0.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3240   -0.6169    0.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6842   -0.5745    0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7519    0.1266   -1.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2168    0.0577   -1.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2036    0.8881   -0.4805 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7643    0.4153    0.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5878    0.0613   -1.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1475   -1.2663   -0.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2982   -1.5093   -1.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6050    0.0319   -2.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5027    1.2871   -0.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4531    0.0719   -1.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9934   -1.5364    0.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9827   -0.2503    1.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1478    1.2898    1.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7971   -0.1575    2.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7602    0.6459   -0.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3727   -0.9407    0.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4606    0.3700    2.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1233    1.8439    1.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8224    1.3626   -0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4759    1.2761    1.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4069   -1.1844    1.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6005   -1.1198   -0.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0261   -1.6182   -0.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3551   -0.0350    0.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1780   -0.3965   -2.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4237    1.1660   -1.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4849   -1.0187   -1.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3365    0.4931   -2.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6139   -0.0232    0.4844 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  1  0
 10 11  1  0
 11 12  1  0
 12 13  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
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
M  END
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3D SDF for HMDB0243867 (1-Dodecanethiol)


  Mrv1572004191601392D          

 13 12  0  0  0  0            999 V2000
    5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    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
  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 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0243867

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCS

> <INCHI_IDENTIFIER>
InChI=1S/C12H26S/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-12H2,1H3

> <INCHI_KEY>
WNAHIZMDSQCWRP-UHFFFAOYSA-N

> <FORMULA>
C12H26S

> <MOLECULAR_WEIGHT>
202.4

> <EXACT_MASS>
202.175522011

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
28.041491084713307

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dodecane-1-thiol

> <ALOGPS_LOGP>
7.13

> <JCHEM_LOGP>
5.613240662

> <ALOGPS_LOGS>
-5.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.200823939772757

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
64.97149999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.01e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dodecyl mercaptan

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0243867 (1-Dodecanethiol)

HMDB0243867
     RDKit          3D
1-Dodecanethiol
 39 38  0  0  0  0  0  0  0  0999 V2000
    5.7973   -0.3035   -0.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5192   -0.4216   -1.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3434    0.1950   -0.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0864   -0.4373    0.7619 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9235    0.1922    1.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6262    0.0914    0.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4311    0.7765    1.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7892    0.7677    0.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3240   -0.6169    0.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6842   -0.5745    0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7519    0.1266   -1.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2168    0.0577   -1.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2036    0.8881   -0.4805 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7643    0.4153    0.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5878    0.0613   -1.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1475   -1.2663   -0.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2982   -1.5093   -1.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6050    0.0319   -2.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5027    1.2871   -0.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4531    0.0719   -1.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9934   -1.5364    0.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9827   -0.2503    1.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1478    1.2898    1.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7971   -0.1575    2.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7602    0.6459   -0.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3727   -0.9407    0.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4606    0.3700    2.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1233    1.8439    1.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8224    1.3626   -0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4759    1.2761    1.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4069   -1.1844    1.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6005   -1.1198   -0.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0261   -1.6182   -0.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3551   -0.0350    0.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1780   -0.3965   -2.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4237    1.1660   -1.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4849   -1.0187   -1.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3365    0.4931   -2.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6139   -0.0232    0.4844 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  1  0
 10 11  1  0
 11 12  1  0
 12 13  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
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
M  END
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PDB for HMDB0243867 (1-Dodecanethiol)

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0      10.216   7.438   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.884   7.438   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.217   6.668   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.551   7.438   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.885   6.668   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.218   7.438   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.552   6.668   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.886   7.438   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.219   6.668   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      23.553   7.438   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      24.887   6.668   0.000  0.00  0.00           C+0
HETATM   13  S   UNK     0      26.220   7.438   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    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END
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3D PDB for HMDB0243867 (1-Dodecanethiol)

COMPND    HMDB0243867
HETATM    1  C1  UNL     1       5.797  -0.304  -0.524  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.519  -0.422  -1.288  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.343   0.195  -0.569  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.086  -0.437   0.762  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.924   0.192   1.447  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.626   0.091   0.682  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.431   0.776   1.523  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.789   0.768   0.905  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.324  -0.617   0.657  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.684  -0.574   0.041  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.752   0.127  -1.280  1.00  0.00           C  
HETATM   12  C12 UNL     1      -5.217   0.058  -1.734  1.00  0.00           C  
HETATM   13  S1  UNL     1      -6.204   0.888  -0.481  1.00  0.00           S  
HETATM   14  H1  UNL     1       5.764   0.415   0.314  1.00  0.00           H  
HETATM   15  H2  UNL     1       6.588   0.061  -1.216  1.00  0.00           H  
HETATM   16  H3  UNL     1       6.148  -1.266  -0.097  1.00  0.00           H  
HETATM   17  H4  UNL     1       4.298  -1.509  -1.437  1.00  0.00           H  
HETATM   18  H5  UNL     1       4.605   0.032  -2.289  1.00  0.00           H  
HETATM   19  H6  UNL     1       3.503   1.287  -0.463  1.00  0.00           H  
HETATM   20  H7  UNL     1       2.453   0.072  -1.242  1.00  0.00           H  
HETATM   21  H8  UNL     1       2.993  -1.536   0.643  1.00  0.00           H  
HETATM   22  H9  UNL     1       3.983  -0.250   1.396  1.00  0.00           H  
HETATM   23  H10 UNL     1       2.148   1.290   1.530  1.00  0.00           H  
HETATM   24  H11 UNL     1       1.797  -0.158   2.488  1.00  0.00           H  
HETATM   25  H12 UNL     1       0.760   0.646  -0.270  1.00  0.00           H  
HETATM   26  H13 UNL     1       0.373  -0.941   0.416  1.00  0.00           H  
HETATM   27  H14 UNL     1      -0.461   0.370   2.554  1.00  0.00           H  
HETATM   28  H15 UNL     1      -0.123   1.844   1.631  1.00  0.00           H  
HETATM   29  H16 UNL     1      -1.822   1.363  -0.029  1.00  0.00           H  
HETATM   30  H17 UNL     1      -2.476   1.276   1.614  1.00  0.00           H  
HETATM   31  H18 UNL     1      -2.407  -1.184   1.606  1.00  0.00           H  
HETATM   32  H19 UNL     1      -1.600  -1.120  -0.049  1.00  0.00           H  
HETATM   33  H20 UNL     1      -4.026  -1.618  -0.099  1.00  0.00           H  
HETATM   34  H21 UNL     1      -4.355  -0.035   0.740  1.00  0.00           H  
HETATM   35  H22 UNL     1      -3.178  -0.396  -2.073  1.00  0.00           H  
HETATM   36  H23 UNL     1      -3.424   1.166  -1.269  1.00  0.00           H  
HETATM   37  H24 UNL     1      -5.485  -1.019  -1.720  1.00  0.00           H  
HETATM   38  H25 UNL     1      -5.337   0.493  -2.741  1.00  0.00           H  
HETATM   39  H26 UNL     1      -6.614  -0.023   0.484  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   27   28
CONECT    8    9   29   30
CONECT    9   10   31   32
CONECT   10   11   33   34
CONECT   11   12   35   36
CONECT   12   13   37   38
CONECT   13   39
END
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SMILES for HMDB0243867 (1-Dodecanethiol)

CCCCCCCCCCCCS
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INCHI for HMDB0243867 (1-Dodecanethiol)

InChI=1S/C12H26S/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-12H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
DodecylmercaptanHMDB
1-DodecanethiolMeSH
Chemical FormulaC12H26S
Average Molecular Weight202.4
Monoisotopic Molecular Weight202.175522011
IUPAC Namedodecane-1-thiol
Traditional Namedodecyl mercaptan
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCS
InChI Identifier
InChI=1S/C12H26S/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-12H2,1H3
InChI KeyWNAHIZMDSQCWRP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThiols
Sub ClassAlkylthiols
Direct ParentAlkylthiols
Alternative Parents
Substituents
  • Alkylthiol
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
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
logP7.13ALOGPS
logP5.61ChemAxon
logS-5.5ALOGPS
pKa (Strongest Acidic)10.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity64.97 m³·mol⁻¹ChemAxon
Polarizability28.04 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+156.90530932474
DeepCCS[M-H]-154.37330932474
DeepCCS[M-2H]-190.78130932474
DeepCCS[M+Na]+166.23230932474
AllCCS[M+H]+152.932859911
AllCCS[M+H-H2O]+149.432859911
AllCCS[M+NH4]+156.232859911
AllCCS[M+Na]+157.232859911
AllCCS[M-H]-158.632859911
AllCCS[M+Na-2H]-160.332859911
AllCCS[M+HCOO]-162.432859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202224.6933 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.18 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid3235.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid898.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid321.5 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid594.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid523.3 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid1046.1 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid1110.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)408.6 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid2214.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid628.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1964.3 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid847.0 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid617.9 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate919.3 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA771.1 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water9.7 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-DodecanethiolCCCCCCCCCCCCS1720.2Standard polar33892256
1-DodecanethiolCCCCCCCCCCCCS1536.4Standard non polar33892256
1-DodecanethiolCCCCCCCCCCCCS1535.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1-Dodecanethiol,1TMS,isomer #1CCCCCCCCCCCCS[Si](C)(C)C1749.9Semi standard non polar33892256
1-Dodecanethiol,1TMS,isomer #1CCCCCCCCCCCCS[Si](C)(C)C1791.0Standard non polar33892256
1-Dodecanethiol,1TMS,isomer #1CCCCCCCCCCCCS[Si](C)(C)C1786.7Standard polar33892256
1-Dodecanethiol,1TBDMS,isomer #1CCCCCCCCCCCCS[Si](C)(C)C(C)(C)C1965.2Semi standard non polar33892256
1-Dodecanethiol,1TBDMS,isomer #1CCCCCCCCCCCCS[Si](C)(C)C(C)(C)C1964.9Standard non polar33892256
1-Dodecanethiol,1TBDMS,isomer #1CCCCCCCCCCCCS[Si](C)(C)C(C)(C)C1917.1Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-Dodecanethiol GC-MS (Non-derivatized) - 70eV, Positivesplash10-004l-9400000000-44f1fffe5a6893c41dbe2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Dodecanethiol 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 - 1-Dodecanethiol 10V, Positive-QTOFsplash10-0udi-1490000000-0ae83370b08567d1a8b82016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Dodecanethiol 20V, Positive-QTOFsplash10-0uxr-8960000000-df3a2627821c15027f852016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Dodecanethiol 40V, Positive-QTOFsplash10-052f-9200000000-20e1a96f2d6622bbff4c2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Dodecanethiol 10V, Negative-QTOFsplash10-0udi-2190000000-b0c04b9220af6fae9fb12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Dodecanethiol 20V, Negative-QTOFsplash10-0udi-3290000000-5ba393387653527d85062016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Dodecanethiol 40V, Negative-QTOFsplash10-001i-9100000000-298077fa35aa75209ec92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Dodecanethiol 10V, Positive-QTOFsplash10-0udi-9360000000-33a852b7ccdb0527a12c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Dodecanethiol 20V, Positive-QTOFsplash10-0ab9-9000000000-0f29bae3009f154bf3522021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Dodecanethiol 40V, Positive-QTOFsplash10-052f-9000000000-06bebff1ec002000a2052021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Dodecanethiol 10V, Negative-QTOFsplash10-0udi-0090000000-878404296af5e954b3cf2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Dodecanethiol 20V, Negative-QTOFsplash10-0udi-0090000000-878404296af5e954b3cf2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Dodecanethiol 40V, Negative-QTOFsplash10-0kh9-9320000000-63690b20879ed3c861402021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID7903
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound8195
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]