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Showing metabocard for 1-Isothiocyanato-8-(methylthio)octane (HMDB0038447)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:45:53 UTC
Update Date2022-03-07 02:55:46 UTC
HMDB IDHMDB0038447
Secondary Accession Numbers
  • HMDB38447
Metabolite Identification
Common Name1-Isothiocyanato-8-(methylthio)octane
Description1-Isothiocyanato-8-(methylthio)octane, also known as 8-(methylsulfanyl)octylisothiocyanate, belongs to the class of organic compounds known as isothiocyanates. These are organic compounds containing the isothiocyanate group, an isocyanate analogue with the general formula RN=C=S. 1-Isothiocyanato-8-(methylthio)octane has been detected, but not quantified in, brassicas. This could make 1-isothiocyanato-8-(methylthio)octane a potential biomarker for the consumption of these foods. 1-Isothiocyanato-8-(methylthio)octane is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on 1-Isothiocyanato-8-(methylthio)octane.
Structure
Data?1563863199
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0038447 (1-Isothiocyanato-8-(methylthio)octane)


  Mrv0541 05061310282D          

 13 12  0  0  0  0            999 V2000
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 11  8  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  2  0  0  0  0
 13  1  1  0  0  0  0
 13  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0038447 (1-Isothiocyanato-8-(methylthio)octane)

HMDB0038447
     RDKit          3D
1-Isothiocyanato-8-(methylthio)octane
 32 31  0  0  0  0  0  0  0  0999 V2000
   -5.6698    0.1814    0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2688    1.1483   -0.6100 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7242    0.2223   -0.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3733    0.0450    1.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1011   -0.7163    1.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0907   -0.0294    0.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2865   -0.9007    0.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5616   -0.3862    0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4789   -0.2304   -1.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7969    0.3002   -1.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1330    1.5939   -1.2737 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0289    1.7369   -0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9843    1.6199    0.9290 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1232   -0.4600   -0.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4206    0.8082    0.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2429   -0.5128    0.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9250   -0.7995   -0.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9404    0.7530   -0.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1858   -0.5568    1.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3661    1.0202    1.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2339   -1.7370    0.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8910   -0.8038    2.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0780    0.0317   -0.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1980    0.9841    0.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0701   -1.8905    0.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3982   -1.0326    1.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3415   -1.1681    0.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9031    0.5674    0.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2948   -1.2026   -1.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6968    0.4962   -1.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6460    0.4294   -2.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6349   -0.4115   -1.6385 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
 12 13  2  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
M  END
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3D SDF for HMDB0038447 (1-Isothiocyanato-8-(methylthio)octane)


  Mrv0541 05061310282D          

 13 12  0  0  0  0            999 V2000
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 11  8  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  2  0  0  0  0
 13  1  1  0  0  0  0
 13  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038447

> <DATABASE_NAME>
hmdb

> <SMILES>
CSCCCCCCCCN=C=S

> <INCHI_IDENTIFIER>
InChI=1S/C10H19NS2/c1-13-9-7-5-3-2-4-6-8-11-10-12/h2-9H2,1H3

> <INCHI_KEY>
BFBMDZOSZQDEKW-UHFFFAOYSA-N

> <FORMULA>
C10H19NS2

> <MOLECULAR_WEIGHT>
217.395

> <EXACT_MASS>
217.095890993

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
27.104229206226677

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-isothiocyanato-8-(methylsulfanyl)octane

> <ALOGPS_LOGP>
4.89

> <JCHEM_LOGP>
4.3735237179999995

> <ALOGPS_LOGS>
-4.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9211001915356665

> <JCHEM_POLAR_SURFACE_AREA>
12.36

> <JCHEM_REFRACTIVITY>
66.215

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-isothiocyanato-8-(methylsulfanyl)octane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0038447 (1-Isothiocyanato-8-(methylthio)octane)

HMDB0038447
     RDKit          3D
1-Isothiocyanato-8-(methylthio)octane
 32 31  0  0  0  0  0  0  0  0999 V2000
   -5.6698    0.1814    0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2688    1.1483   -0.6100 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7242    0.2223   -0.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3733    0.0450    1.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1011   -0.7163    1.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0907   -0.0294    0.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2865   -0.9007    0.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5616   -0.3862    0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4789   -0.2304   -1.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7969    0.3002   -1.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1330    1.5939   -1.2737 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0289    1.7369   -0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9843    1.6199    0.9290 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1232   -0.4600   -0.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4206    0.8082    0.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2429   -0.5128    0.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9250   -0.7995   -0.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9404    0.7530   -0.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1858   -0.5568    1.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3661    1.0202    1.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2339   -1.7370    0.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8910   -0.8038    2.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0780    0.0317   -0.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1980    0.9841    0.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0701   -1.8905    0.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3982   -1.0326    1.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3415   -1.1681    0.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9031    0.5674    0.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2948   -1.2026   -1.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6968    0.4962   -1.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6460    0.4294   -2.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6349   -0.4115   -1.6385 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
 12 13  2  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
M  END
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PDB for HMDB0038447 (1-Isothiocyanato-8-(methylthio)octane)

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      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      12.003   0.770   0.000  0.00  0.00           N+0
HETATM   12  S   UNK     0      14.671  -0.770   0.000  0.00  0.00           S+0
HETATM   13  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1   13                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   11                                                       
CONECT    9    7   13                                                       
CONECT   10   11   12                                                       
CONECT   11    8   10                                                       
CONECT   12   10                                                            
CONECT   13    1    9                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END
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3D PDB for HMDB0038447 (1-Isothiocyanato-8-(methylthio)octane)

COMPND    HMDB0038447
HETATM    1  C1  UNL     1      -5.670   0.181   0.031  1.00  0.00           C  
HETATM    2  S1  UNL     1      -4.269   1.148  -0.610  1.00  0.00           S  
HETATM    3  C2  UNL     1      -2.724   0.222  -0.398  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.373   0.045   1.054  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.101  -0.716   1.215  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.091  -0.029   0.558  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.287  -0.901   0.800  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.562  -0.386   0.229  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.479  -0.230  -1.281  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.797   0.300  -1.834  1.00  0.00           C  
HETATM   11  N1  UNL     1       4.133   1.594  -1.274  1.00  0.00           N  
HETATM   12  C10 UNL     1       5.029   1.737  -0.382  1.00  0.00           C  
HETATM   13  S2  UNL     1       5.984   1.620   0.929  1.00  0.00           S  
HETATM   14  H1  UNL     1      -6.123  -0.460  -0.739  1.00  0.00           H  
HETATM   15  H2  UNL     1      -6.421   0.808   0.542  1.00  0.00           H  
HETATM   16  H3  UNL     1      -5.243  -0.513   0.800  1.00  0.00           H  
HETATM   17  H4  UNL     1      -2.925  -0.799  -0.813  1.00  0.00           H  
HETATM   18  H5  UNL     1      -1.940   0.753  -0.939  1.00  0.00           H  
HETATM   19  H6  UNL     1      -3.186  -0.557   1.510  1.00  0.00           H  
HETATM   20  H7  UNL     1      -2.366   1.020   1.595  1.00  0.00           H  
HETATM   21  H8  UNL     1      -1.234  -1.737   0.836  1.00  0.00           H  
HETATM   22  H9  UNL     1      -0.891  -0.804   2.303  1.00  0.00           H  
HETATM   23  H10 UNL     1      -0.078   0.032  -0.546  1.00  0.00           H  
HETATM   24  H11 UNL     1       0.198   0.984   0.947  1.00  0.00           H  
HETATM   25  H12 UNL     1       1.070  -1.890   0.340  1.00  0.00           H  
HETATM   26  H13 UNL     1       1.398  -1.033   1.893  1.00  0.00           H  
HETATM   27  H14 UNL     1       3.342  -1.168   0.411  1.00  0.00           H  
HETATM   28  H15 UNL     1       2.903   0.567   0.682  1.00  0.00           H  
HETATM   29  H16 UNL     1       2.295  -1.203  -1.748  1.00  0.00           H  
HETATM   30  H17 UNL     1       1.697   0.496  -1.550  1.00  0.00           H  
HETATM   31  H18 UNL     1       3.646   0.429  -2.924  1.00  0.00           H  
HETATM   32  H19 UNL     1       4.635  -0.411  -1.639  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3
CONECT    3    4   17   18
CONECT    4    5   19   20
CONECT    5    6   21   22
CONECT    6    7   23   24
CONECT    7    8   25   26
CONECT    8    9   27   28
CONECT    9   10   29   30
CONECT   10   11   31   32
CONECT   11   12   12
CONECT   12   13   13
END
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SMILES for HMDB0038447 (1-Isothiocyanato-8-(methylthio)octane)

CSCCCCCCCCN=C=S
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INCHI for HMDB0038447 (1-Isothiocyanato-8-(methylthio)octane)

InChI=1S/C10H19NS2/c1-13-9-7-5-3-2-4-6-8-11-10-12/h2-9H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
8-(Methylsulfanyl)octylisothiocyanateChEBI
8-(Methylsulfanyl)octylisothiocyanic acidGenerator
8-(Methylsulphanyl)octylisothiocyanateGenerator
8-(Methylsulphanyl)octylisothiocyanic acidGenerator
8-(methylthio)Octyl isothiocyanateHMDB
8-(Methylthio)octylisothiocyanic acidGenerator
Chemical FormulaC10H19NS2
Average Molecular Weight217.395
Monoisotopic Molecular Weight217.095890993
IUPAC Name1-isothiocyanato-8-(methylsulfanyl)octane
Traditional Name1-isothiocyanato-8-(methylsulfanyl)octane
CAS Registry Number4430-41-5
SMILES
CSCCCCCCCCN=C=S
InChI Identifier
InChI=1S/C10H19NS2/c1-13-9-7-5-3-2-4-6-8-11-10-12/h2-9H2,1H3
InChI KeyBFBMDZOSZQDEKW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as isothiocyanates. These are organic compounds containing the isothiocyanate group, an isocyanate analogue with the general formula RN=C=S.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassIsothiocyanates
Sub ClassNot Available
Direct ParentIsothiocyanates
Alternative Parents
Substituents
  • Isothiocyanate
  • Dialkylthioether
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Sulfenyl compound
  • Thioether
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point317.00 to 318.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility2.7 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.461 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0032 g/LALOGPS
logP4.89ALOGPS
logP4.37ChemAxon
logS-4.8ALOGPS
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.36 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity66.22 m³·mol⁻¹ChemAxon
Polarizability27.1 ųChemAxon
Number of Rings0ChemAxon
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]+151.95131661259
DarkChem[M-H]-148.25231661259
DeepCCS[M+H]+152.44330932474
DeepCCS[M-H]-149.29430932474
DeepCCS[M-2H]-186.62830932474
DeepCCS[M+Na]+161.85730932474
AllCCS[M+H]+149.632859911
AllCCS[M+H-H2O]+146.232859911
AllCCS[M+NH4]+152.832859911
AllCCS[M+Na]+153.732859911
AllCCS[M-H]-157.932859911
AllCCS[M+Na-2H]-159.632859911
AllCCS[M+HCOO]-161.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-Isothiocyanato-8-(methylthio)octaneCSCCCCCCCCN=C=S2512.0Standard polar33892256
1-Isothiocyanato-8-(methylthio)octaneCSCCCCCCCCN=C=S1780.2Standard non polar33892256
1-Isothiocyanato-8-(methylthio)octaneCSCCCCCCCCN=C=S1870.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-Isothiocyanato-8-(methylthio)octane GC-MS (Non-derivatized) - 70eV, Positivesplash10-03dm-9800000000-56e341e1801f42bd0f232017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Isothiocyanato-8-(methylthio)octane 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-Isothiocyanato-8-(methylthio)octane 10V, Positive-QTOFsplash10-014i-1590000000-afc58738b96d109af2712016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Isothiocyanato-8-(methylthio)octane 20V, Positive-QTOFsplash10-0aor-3910000000-2a8c38aac7af2a7e85212016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Isothiocyanato-8-(methylthio)octane 40V, Positive-QTOFsplash10-0a4l-9300000000-b9a187bc28b6e72bb1b62016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Isothiocyanato-8-(methylthio)octane 10V, Negative-QTOFsplash10-014j-9380000000-f647f5a121f2d0ea12d82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Isothiocyanato-8-(methylthio)octane 20V, Negative-QTOFsplash10-0002-9010000000-7ed654f20e7ef413ecae2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Isothiocyanato-8-(methylthio)octane 40V, Negative-QTOFsplash10-052b-9000000000-8caed9304e30e9cad52b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Isothiocyanato-8-(methylthio)octane 10V, Negative-QTOFsplash10-0a4i-9000000000-286b63d3516de7d14a122021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Isothiocyanato-8-(methylthio)octane 20V, Negative-QTOFsplash10-0002-9030000000-34a2f7e9a309c4fdaff52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Isothiocyanato-8-(methylthio)octane 40V, Negative-QTOFsplash10-0a4j-9000000000-f0a6d0d1a323d00aefc02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Isothiocyanato-8-(methylthio)octane 10V, Positive-QTOFsplash10-014i-1390000000-997b4e8bf4f9ae7e46eb2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Isothiocyanato-8-(methylthio)octane 20V, Positive-QTOFsplash10-066r-9300000000-cfa0785db9f679997f552021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Isothiocyanato-8-(methylthio)octane 40V, Positive-QTOFsplash10-0c01-9000000000-71f8208327c0445f88c42021-09-23Wishart 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 IDFDB017805
KNApSAcK IDC00000138
Chemspider ID8346864
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10171359
PDB IDNot Available
ChEBI ID136947
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1120291
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.. .