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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:34:22 UTC

Update Date

2021-09-26 22:57:20 UTC

HMDB ID

HMDB0247568

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-Octylthio-1,1,1-trifluoro-2-propanone

Description

3-Octylthio-1,1,1-trifluoro-2-propanone, also known as 3-OTFP or 1,1,1-trifluoro-3-(octylsulphanyl)propan-2-one, belongs to the class of organic compounds known as alpha-haloketones. These are organic compounds contaning a halogen atom attached to the alpha carbon atom relative to C=O group. Based on a literature review very few articles have been published on 3-Octylthio-1,1,1-trifluoro-2-propanone. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-octylthio-1,1,1-trifluoro-2-propanone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-Octylthio-1,1,1-trifluoro-2-propanone 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

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

HMDB0247568
     RDKit          3D
3-Octylthio-1,1,1-trifluoro-2-propanone
 35 34  0  0  0  0  0  0  0  0999 V2000
   -3.9663   -1.2428    1.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569    0.2356    1.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0383    1.0459    0.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8764    0.7946   -0.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7510    1.6161   -1.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4171    1.3039   -0.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0337   -0.1497   -0.7951 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3043   -0.3362   -0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4890    0.7814   -0.9232 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1338    0.6458   -0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6802   -0.7164   -0.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0447   -1.5249   -1.0936 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0469   -1.0255    0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0349   -0.9042    1.4349 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3482   -2.3423   -0.2354 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9145   -0.1491   -0.5154 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7366   -1.6541    0.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9518   -1.5262    0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1677   -1.7837    2.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2155    0.4548    2.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1514    0.5705    0.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2659    2.1153    0.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0938    0.7562    1.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6207   -0.2757   -0.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7892    1.0635   -1.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6444    1.4084   -2.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9868    2.6773   -1.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3519    1.8923   -1.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4172    1.5964    0.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0305   -0.3404   -1.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441   -0.8404   -0.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6582   -1.3884   -0.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1674   -0.0751    0.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0543    0.8046    0.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7662    1.4305   -0.6307 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  2  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
 10 34  1  0
 10 35  1  0
M  END

TFC
  Mrv0541 02241214122D          

 16 15  0  0  0  0            999 V2000
   -2.4113   -0.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6967    0.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9822   -0.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2677    0.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4468   -0.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1614    0.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8759   -0.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5904    0.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3049   -0.1936    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0195    0.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7340   -0.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7340   -1.0187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4485    0.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1631    0.6314    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8610   -0.4956    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0360    0.9335    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247568

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCSCC(=O)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C11H19F3OS/c1-2-3-4-5-6-7-8-16-9-10(15)11(12,13)14/h2-9H2,1H3

> <INCHI_KEY>
WMQHRXUKAYSPPK-UHFFFAOYSA-N

> <FORMULA>
C11H19F3OS

> <MOLECULAR_WEIGHT>
256.328

> <EXACT_MASS>
256.110870535

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
26.498661399503774

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,1,1-trifluoro-3-(octylsulfanyl)propan-2-one

> <ALOGPS_LOGP>
4.68

> <JCHEM_LOGP>
4.850578788333333

> <ALOGPS_LOGS>
-5.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.483626587073527

> <JCHEM_PKA_STRONGEST_BASIC>
-9.738902954508415

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
62.01199999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,1,1-trifluoro-3-(octylsulfanyl)propan-2-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0247568
     RDKit          3D
3-Octylthio-1,1,1-trifluoro-2-propanone
 35 34  0  0  0  0  0  0  0  0999 V2000
   -3.9663   -1.2428    1.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569    0.2356    1.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0383    1.0459    0.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8764    0.7946   -0.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7510    1.6161   -1.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4171    1.3039   -0.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0337   -0.1497   -0.7951 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3043   -0.3362   -0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4890    0.7814   -0.9232 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1338    0.6458   -0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6802   -0.7164   -0.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0447   -1.5249   -1.0936 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0469   -1.0255    0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0349   -0.9042    1.4349 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3482   -2.3423   -0.2354 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9145   -0.1491   -0.5154 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7366   -1.6541    0.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9518   -1.5262    0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1677   -1.7837    2.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2155    0.4548    2.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1514    0.5705    0.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2659    2.1153    0.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0938    0.7562    1.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6207   -0.2757   -0.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7892    1.0635   -1.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6444    1.4084   -2.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9868    2.6773   -1.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3519    1.8923   -1.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4172    1.5964    0.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0305   -0.3404   -1.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441   -0.8404   -0.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6582   -1.3884   -0.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1674   -0.0751    0.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0543    0.8046    0.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7662    1.4305   -0.6307 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  2  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
 10 34  1  0
 10 35  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: TFC                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -4.501  -0.361   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.167   0.409   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.833  -0.361   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.500   0.409   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.834  -0.361   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.168   0.409   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.502  -0.361   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.835   0.409   0.000  0.00  0.00           C+0
HETATM    9  S   UNK     0       6.169  -0.361   0.000  0.00  0.00           S+0
HETATM   10  C   UNK     0       7.503   0.409   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.837  -0.361   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       8.837  -1.902   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      10.171   0.409   0.000  0.00  0.00           C+0
HETATM   14  F   UNK     0      11.504   1.179   0.000  0.00  0.00           F+0
HETATM   15  F   UNK     0      10.941  -0.925   0.000  0.00  0.00           F+0
HETATM   16  F   UNK     0       9.401   1.743   0.000  0.00  0.00           F+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   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

COMPND    HMDB0247568
HETATM    1  C1  UNL     1      -3.966  -1.243   1.231  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.157   0.236   1.381  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.038   1.046   0.791  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.876   0.795  -0.693  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.751   1.616  -1.270  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.417   1.304  -0.617  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.034  -0.150  -0.795  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.304  -0.336  -0.108  1.00  0.00           C  
HETATM    9  S1  UNL     1       2.489   0.781  -0.923  1.00  0.00           S  
HETATM   10  C9  UNL     1       4.134   0.646  -0.186  1.00  0.00           C  
HETATM   11  C10 UNL     1       4.680  -0.716  -0.466  1.00  0.00           C  
HETATM   12  O1  UNL     1       4.045  -1.525  -1.094  1.00  0.00           O  
HETATM   13  C11 UNL     1       6.047  -1.026   0.068  1.00  0.00           C  
HETATM   14  F1  UNL     1       6.035  -0.904   1.435  1.00  0.00           F  
HETATM   15  F2  UNL     1       6.348  -2.342  -0.235  1.00  0.00           F  
HETATM   16  F3  UNL     1       6.915  -0.149  -0.515  1.00  0.00           F  
HETATM   17  H1  UNL     1      -4.737  -1.654   0.516  1.00  0.00           H  
HETATM   18  H2  UNL     1      -2.952  -1.526   0.893  1.00  0.00           H  
HETATM   19  H3  UNL     1      -4.168  -1.784   2.197  1.00  0.00           H  
HETATM   20  H4  UNL     1      -4.216   0.455   2.467  1.00  0.00           H  
HETATM   21  H5  UNL     1      -5.151   0.570   0.968  1.00  0.00           H  
HETATM   22  H6  UNL     1      -3.266   2.115   0.968  1.00  0.00           H  
HETATM   23  H7  UNL     1      -2.094   0.756   1.294  1.00  0.00           H  
HETATM   24  H8  UNL     1      -2.621  -0.276  -0.839  1.00  0.00           H  
HETATM   25  H9  UNL     1      -3.789   1.064  -1.261  1.00  0.00           H  
HETATM   26  H10 UNL     1      -1.644   1.408  -2.341  1.00  0.00           H  
HETATM   27  H11 UNL     1      -1.987   2.677  -1.065  1.00  0.00           H  
HETATM   28  H12 UNL     1       0.352   1.892  -1.175  1.00  0.00           H  
HETATM   29  H13 UNL     1      -0.417   1.596   0.454  1.00  0.00           H  
HETATM   30  H14 UNL     1       0.030  -0.340  -1.881  1.00  0.00           H  
HETATM   31  H15 UNL     1      -0.744  -0.840  -0.282  1.00  0.00           H  
HETATM   32  H16 UNL     1       1.658  -1.388  -0.144  1.00  0.00           H  
HETATM   33  H17 UNL     1       1.167  -0.075   0.953  1.00  0.00           H  
HETATM   34  H18 UNL     1       4.054   0.805   0.905  1.00  0.00           H  
HETATM   35  H19 UNL     1       4.766   1.431  -0.631  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3   20   21
CONECT    3    4   22   23
CONECT    4    5   24   25
CONECT    5    6   26   27
CONECT    6    7   28   29
CONECT    7    8   30   31
CONECT    8    9   32   33
CONECT    9   10
CONECT   10   11   34   35
CONECT   11   12   12   13
CONECT   13   14   15   16
END

HMDB0247568
     RDKit          3D
3-Octylthio-1,1,1-trifluoro-2-propanone
 35 34  0  0  0  0  0  0  0  0999 V2000
   -3.9663   -1.2428    1.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569    0.2356    1.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0383    1.0459    0.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8764    0.7946   -0.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7510    1.6161   -1.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4171    1.3039   -0.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0337   -0.1497   -0.7951 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3043   -0.3362   -0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4890    0.7814   -0.9232 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1338    0.6458   -0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6802   -0.7164   -0.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0447   -1.5249   -1.0936 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0469   -1.0255    0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0349   -0.9042    1.4349 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3482   -2.3423   -0.2354 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9145   -0.1491   -0.5154 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7366   -1.6541    0.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9518   -1.5262    0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1677   -1.7837    2.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2155    0.4548    2.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1514    0.5705    0.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2659    2.1153    0.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0938    0.7562    1.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6207   -0.2757   -0.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7892    1.0635   -1.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6444    1.4084   -2.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9868    2.6773   -1.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3519    1.8923   -1.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4172    1.5964    0.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0305   -0.3404   -1.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441   -0.8404   -0.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6582   -1.3884   -0.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1674   -0.0751    0.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0543    0.8046    0.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7662    1.4305   -0.6307 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  2  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
 10 34  1  0
 10 35  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-Octylthio-1,1,1-trifluoropropan-2-one	HMDB
3-OTFP	HMDB
1,1,1-Trifluoro-3-(octylsulphanyl)propan-2-one	HMDB
3-octylthio-1,1,1-trifluoro-2-Propanone	MeSH

Chemical Formula

C₁₁H₁₉F₃OS

Average Molecular Weight

256.328

Monoisotopic Molecular Weight

256.110870535

IUPAC Name

1,1,1-trifluoro-3-(octylsulfanyl)propan-2-one

Traditional Name

1,1,1-trifluoro-3-(octylsulfanyl)propan-2-one

CAS Registry Number

Not Available

SMILES

CCCCCCCCSCC(=O)C(F)(F)F

InChI Identifier

InChI=1S/C11H19F3OS/c1-2-3-4-5-6-7-8-16-9-10(15)11(12,13)14/h2-9H2,1H3

InChI Key

WMQHRXUKAYSPPK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha-haloketones. These are organic compounds contaning a halogen atom attached to the alpha carbon atom relative to C=O group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alpha-haloketones

Alternative Parents

Substituents

Alpha-haloketone
Dialkylthioether
Sulfenyl compound
Thioether
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organofluoride
Organohalogen compound
Alkyl halide
Alkyl fluoride
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.68	ALOGPS
logP	4.85	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	12.48	ChemAxon
pKa (Strongest Basic)	-9.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	62.01 m³·mol⁻¹	ChemAxon
Polarizability	26.5 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	167.77	30932474
DeepCCS	[M-H]-	164.035	30932474
DeepCCS	[M-2H]-	201.211	30932474
DeepCCS	[M+Na]+	176.796	30932474
AllCCS	[M+H]+	158.8	32859911
AllCCS	[M+H-H2O]+	155.6	32859911
AllCCS	[M+NH4]+	161.7	32859911
AllCCS	[M+Na]+	162.5	32859911
AllCCS	[M-H]-	161.0	32859911
AllCCS	[M+Na-2H]-	162.1	32859911
AllCCS	[M+HCOO]-	163.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Octylthio-1,1,1-trifluoro-2-propanone	CCCCCCCCSCC(=O)C(F)(F)F	1488.9	Standard polar	33892256
3-Octylthio-1,1,1-trifluoro-2-propanone	CCCCCCCCSCC(=O)C(F)(F)F	1410.9	Standard non polar	33892256
3-Octylthio-1,1,1-trifluoro-2-propanone	CCCCCCCCSCC(=O)C(F)(F)F	1410.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Octylthio-1,1,1-trifluoro-2-propanone,1TMS,isomer #1	CCCCCCCCSC=C(O[Si](C)(C)C)C(F)(F)F	1501.4	Semi standard non polar	33892256
3-Octylthio-1,1,1-trifluoro-2-propanone,1TMS,isomer #1	CCCCCCCCSC=C(O[Si](C)(C)C)C(F)(F)F	1527.4	Standard non polar	33892256
3-Octylthio-1,1,1-trifluoro-2-propanone,1TMS,isomer #1	CCCCCCCCSC=C(O[Si](C)(C)C)C(F)(F)F	1541.1	Standard polar	33892256
3-Octylthio-1,1,1-trifluoro-2-propanone,1TBDMS,isomer #1	CCCCCCCCSC=C(O[Si](C)(C)C(C)(C)C)C(F)(F)F	1726.5	Semi standard non polar	33892256
3-Octylthio-1,1,1-trifluoro-2-propanone,1TBDMS,isomer #1	CCCCCCCCSC=C(O[Si](C)(C)C(C)(C)C)C(F)(F)F	1694.4	Standard non polar	33892256
3-Octylthio-1,1,1-trifluoro-2-propanone,1TBDMS,isomer #1	CCCCCCCCSC=C(O[Si](C)(C)C(C)(C)C)C(F)(F)F	1688.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Octylthio-1,1,1-trifluoro-2-propanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-066s-9400000000-a1a76011b8b2e7bba48d	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Octylthio-1,1,1-trifluoro-2-propanone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Octylthio-1,1,1-trifluoro-2-propanone 10V, Positive-QTOF	splash10-0a4i-0790000000-538ce375773b96490422	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Octylthio-1,1,1-trifluoro-2-propanone 20V, Positive-QTOF	splash10-01oy-2910000000-42c7594df59d981fed01	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Octylthio-1,1,1-trifluoro-2-propanone 40V, Positive-QTOF	splash10-0596-9400000000-353ef9b06a6027e5fd0d	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Octylthio-1,1,1-trifluoro-2-propanone 10V, Negative-QTOF	splash10-0a4i-0490000000-106709527f9bbe8766ca	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Octylthio-1,1,1-trifluoro-2-propanone 20V, Negative-QTOF	splash10-052f-1940000000-771302a62366313d53b9	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Octylthio-1,1,1-trifluoro-2-propanone 40V, Negative-QTOF	splash10-00dl-4900000000-d5641c38046f521e1f5d	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Octylthio-1,1,1-trifluoro-2-propanone 10V, Positive-QTOF	splash10-0a4i-0190000000-12975ac729eb14f95c77	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Octylthio-1,1,1-trifluoro-2-propanone 20V, Positive-QTOF	splash10-0ab9-9100000000-6f875b4cb3f90eb8267f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Octylthio-1,1,1-trifluoro-2-propanone 40V, Positive-QTOF	splash10-0abc-9000000000-ae6d2fa8d3a4b1a3d44d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Octylthio-1,1,1-trifluoro-2-propanone 10V, Negative-QTOF	splash10-0a4i-0090000000-56a5af3f0a0a7768f441	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Octylthio-1,1,1-trifluoro-2-propanone 20V, Negative-QTOF	splash10-0a4l-0790000000-34f7ded49dd1580edc35	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Octylthio-1,1,1-trifluoro-2-propanone 40V, Negative-QTOF	splash10-05gl-9520000000-fe481d86f2c2b617fd6b	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB08612

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

128868

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146089

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]

Showing metabocard for 3-Octylthio-1,1,1-trifluoro-2-propanone (HMDB0247568)

MOL for HMDB0247568 (3-Octylthio-1,1,1-trifluoro-2-propanone)

3D MOL for HMDB0247568 (3-Octylthio-1,1,1-trifluoro-2-propanone)

3D SDF for HMDB0247568 (3-Octylthio-1,1,1-trifluoro-2-propanone)

3D-SDF for HMDB0247568 (3-Octylthio-1,1,1-trifluoro-2-propanone)

PDB for HMDB0247568 (3-Octylthio-1,1,1-trifluoro-2-propanone)

3D PDB for HMDB0247568 (3-Octylthio-1,1,1-trifluoro-2-propanone)

SMILES for HMDB0247568 (3-Octylthio-1,1,1-trifluoro-2-propanone)

INCHI for HMDB0247568 (3-Octylthio-1,1,1-trifluoro-2-propanone)

Structure for HMDB0247568 (3-Octylthio-1,1,1-trifluoro-2-propanone)

3D Structure for HMDB0247568 (3-Octylthio-1,1,1-trifluoro-2-propanone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra