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Showing metabocard for 1-Isothiocyanato-6-(methylthio)hexane (HMDB0031574)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:44:08 UTC
Update Date2023-02-21 17:20:53 UTC
HMDB IDHMDB0031574
Secondary Accession Numbers
  • HMDB31574
Metabolite Identification
Common Name1-Isothiocyanato-6-(methylthio)hexane
Description1-Isothiocyanato-6-(methylthio)hexane, also known as (6-isothiocyanatohexyl)(methyl)sulfane or 6-(methylthio)hexyl isothiocyanate, 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-6-(methylthio)hexane 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 a significant number of articles have been published on 1-Isothiocyanato-6-(methylthio)hexane.
Structure
Data?1677000053
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031574 (1-Isothiocyanato-6-(methylthio)hexane)


  Mrv0541 05061306002D          

 11 10  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
    2.8579    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
    3.5724    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
    4.2868    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
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -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
  9  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  2  0  0  0  0
 11  1  1  0  0  0  0
 11  7  1  0  0  0  0
M  END
Download

3D MOL for HMDB0031574 (1-Isothiocyanato-6-(methylthio)hexane)

HMDB0031574
     RDKit          3D
1-Isothiocyanato-6-(methylthio)hexane
 26 25  0  0  0  0  0  0  0  0999 V2000
   -3.9857   -0.0565   -1.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4334   -0.6320    0.6210 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2156    0.5419    1.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9479    0.5167    0.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4180   -0.8762    0.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8459   -1.0852   -0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9586   -0.1552    0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1783   -0.4193   -0.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3065    0.3873   -0.3220 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2297    1.5336    0.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0774    3.1364    0.3078 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4528   -0.8431   -1.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0866    0.2850   -1.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6395    0.8174   -0.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5857    1.5846    1.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9870    0.2815    2.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2404    1.2708    0.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400    0.7658   -0.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1728   -1.1457    1.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1832   -1.5733    0.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7073   -0.9483   -1.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1492   -2.1394   -0.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6574    0.9041    0.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1234   -0.3156    1.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8815   -0.3447   -1.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4732   -1.4904   -0.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  2  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
M  END
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3D SDF for HMDB0031574 (1-Isothiocyanato-6-(methylthio)hexane)


  Mrv0541 05061306002D          

 11 10  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
    2.8579    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
    3.5724    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
    4.2868    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
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -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
  9  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  2  0  0  0  0
 11  1  1  0  0  0  0
 11  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031574

> <DATABASE_NAME>
hmdb

> <SMILES>
CSCCCCCCN=C=S

> <INCHI_IDENTIFIER>
InChI=1S/C8H15NS2/c1-11-7-5-3-2-4-6-9-8-10/h2-7H2,1H3

> <INCHI_KEY>
YIBXPFAXPUDDTK-UHFFFAOYSA-N

> <FORMULA>
C8H15NS2

> <MOLECULAR_WEIGHT>
189.341

> <EXACT_MASS>
189.064590865

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.85772336425152

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-isothiocyanato-6-(methylsulfanyl)hexane

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
3.484386388

> <ALOGPS_LOGS>
-4.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7574835428986684

> <JCHEM_POLAR_SURFACE_AREA>
12.36

> <JCHEM_REFRACTIVITY>
57.013000000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-isothiocyanato-6-(methylsulfanyl)hexane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031574 (1-Isothiocyanato-6-(methylthio)hexane)

HMDB0031574
     RDKit          3D
1-Isothiocyanato-6-(methylthio)hexane
 26 25  0  0  0  0  0  0  0  0999 V2000
   -3.9857   -0.0565   -1.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4334   -0.6320    0.6210 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2156    0.5419    1.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9479    0.5167    0.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4180   -0.8762    0.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8459   -1.0852   -0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9586   -0.1552    0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1783   -0.4193   -0.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3065    0.3873   -0.3220 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2297    1.5336    0.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0774    3.1364    0.3078 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4528   -0.8431   -1.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0866    0.2850   -1.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6395    0.8174   -0.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5857    1.5846    1.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9870    0.2815    2.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2404    1.2708    0.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400    0.7658   -0.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1728   -1.1457    1.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1832   -1.5733    0.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7073   -0.9483   -1.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1492   -2.1394   -0.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6574    0.9041    0.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1234   -0.3156    1.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8815   -0.3447   -1.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4732   -1.4904   -0.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  2  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
M  END
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PDB for HMDB0031574 (1-Isothiocyanato-6-(methylthio)hexane)

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       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   0.770   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  N   UNK     0       9.336   0.770   0.000  0.00  0.00           N+0
HETATM   10  S   UNK     0      12.003  -0.770   0.000  0.00  0.00           S+0
HETATM   11  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1   11                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    9                                                       
CONECT    7    5   11                                                       
CONECT    8    9   10                                                       
CONECT    9    6    8                                                       
CONECT   10    8                                                            
CONECT   11    1    7                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0031574 (1-Isothiocyanato-6-(methylthio)hexane)

COMPND    HMDB0031574
HETATM    1  C1  UNL     1      -3.986  -0.056  -1.009  1.00  0.00           C  
HETATM    2  S1  UNL     1      -3.433  -0.632   0.621  1.00  0.00           S  
HETATM    3  C2  UNL     1      -2.216   0.542   1.249  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.948   0.517   0.384  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.418  -0.876   0.456  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.846  -1.085  -0.348  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.959  -0.155   0.156  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.178  -0.419  -0.684  1.00  0.00           C  
HETATM    9  N1  UNL     1       4.307   0.387  -0.322  1.00  0.00           N  
HETATM   10  C8  UNL     1       4.230   1.534   0.228  1.00  0.00           C  
HETATM   11  S2  UNL     1       4.077   3.136   0.308  1.00  0.00           S  
HETATM   12  H1  UNL     1      -4.453  -0.843  -1.605  1.00  0.00           H  
HETATM   13  H2  UNL     1      -3.087   0.285  -1.588  1.00  0.00           H  
HETATM   14  H3  UNL     1      -4.640   0.817  -0.881  1.00  0.00           H  
HETATM   15  H4  UNL     1      -2.586   1.585   1.237  1.00  0.00           H  
HETATM   16  H5  UNL     1      -1.987   0.281   2.292  1.00  0.00           H  
HETATM   17  H6  UNL     1      -0.240   1.271   0.750  1.00  0.00           H  
HETATM   18  H7  UNL     1      -1.240   0.766  -0.656  1.00  0.00           H  
HETATM   19  H8  UNL     1      -0.173  -1.146   1.504  1.00  0.00           H  
HETATM   20  H9  UNL     1      -1.183  -1.573   0.074  1.00  0.00           H  
HETATM   21  H10 UNL     1       0.707  -0.948  -1.433  1.00  0.00           H  
HETATM   22  H11 UNL     1       1.149  -2.139  -0.185  1.00  0.00           H  
HETATM   23  H12 UNL     1       1.657   0.904   0.033  1.00  0.00           H  
HETATM   24  H13 UNL     1       2.123  -0.316   1.233  1.00  0.00           H  
HETATM   25  H14 UNL     1       2.882  -0.345  -1.750  1.00  0.00           H  
HETATM   26  H15 UNL     1       3.473  -1.490  -0.478  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3
CONECT    3    4   15   16
CONECT    4    5   17   18
CONECT    5    6   19   20
CONECT    6    7   21   22
CONECT    7    8   23   24
CONECT    8    9   25   26
CONECT    9   10   10
CONECT   10   11   11
END
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SMILES for HMDB0031574 (1-Isothiocyanato-6-(methylthio)hexane)

CSCCCCCCN=C=S
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INCHI for HMDB0031574 (1-Isothiocyanato-6-(methylthio)hexane)

InChI=1S/C8H15NS2/c1-11-7-5-3-2-4-6-9-8-10/h2-7H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(6-Isothiocyanatohexyl)(methyl)sulfaneChEBI
6-(Methylthio)hexyl isothiocyanateChEBI
6-Isothiocyanatohexyl methyl sulfideChEBI
6-Methylthiohexyl isothiocyanateChEBI
LesquerellinChEBI
(6-Isothiocyanatohexyl)(methyl)sulphaneGenerator
6-(Methylthio)hexyl isothiocyanic acidGenerator
6-Isothiocyanatohexyl methyl sulphideGenerator
6-Methylthiohexyl isothiocyanic acidGenerator
1-Isothiocyanato-6-(methylthio)-hexaneHMDB
6-MHITCHMDB
1-Isothiocyanato-6-(methylsulphanyl)hexaneHMDB
6-MTITCHMDB
1-Isothiocyanato-6-(methylthio)hexaneChEBI
Chemical FormulaC8H15NS2
Average Molecular Weight189.341
Monoisotopic Molecular Weight189.064590865
IUPAC Name1-isothiocyanato-6-(methylsulfanyl)hexane
Traditional Name1-isothiocyanato-6-(methylsulfanyl)hexane
CAS Registry Number4430-39-1
SMILES
CSCCCCCCN=C=S
InChI Identifier
InChI=1S/C8H15NS2/c1-11-7-5-3-2-4-6-9-8-10/h2-7H2,1H3
InChI KeyYIBXPFAXPUDDTK-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 effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
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
Water Solubility0.014 g/LALOGPS
logP3.93ALOGPS
logP3.48ChemAxon
logS-4.1ALOGPS
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.36 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity57.01 m³·mol⁻¹ChemAxon
Polarizability22.86 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]+143.99931661259
DarkChem[M-H]-138.76931661259
DeepCCS[M+H]+144.64930932474
DeepCCS[M-H]-142.46130932474
DeepCCS[M-2H]-178.84830932474
DeepCCS[M+Na]+153.88130932474
AllCCS[M+H]+141.332859911
AllCCS[M+H-H2O]+137.732859911
AllCCS[M+NH4]+144.632859911
AllCCS[M+Na]+145.632859911
AllCCS[M-H]-149.632859911
AllCCS[M+Na-2H]-151.732859911
AllCCS[M+HCOO]-154.132859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.5.61 minutes32390414
Predicted by Siyang on May 30, 202214.3627 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.74 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid27.8 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1822.7 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid501.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid178.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid334.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid384.4 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid609.7 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 Acid712.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)133.6 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1344.5 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid423.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1316.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid431.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid403.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate385.9 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA477.3 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water21.7 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-Isothiocyanato-6-(methylthio)hexaneCSCCCCCCN=C=S2284.5Standard polar33892256
1-Isothiocyanato-6-(methylthio)hexaneCSCCCCCCN=C=S1582.6Standard non polar33892256
1-Isothiocyanato-6-(methylthio)hexaneCSCCCCCCN=C=S1652.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-Isothiocyanato-6-(methylthio)hexane GC-MS (Non-derivatized) - 70eV, Positivesplash10-02fx-9300000000-017fef11b1d6617bf0b42017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Isothiocyanato-6-(methylthio)hexane 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-6-(methylthio)hexane 10V, Positive-QTOFsplash10-0006-1900000000-57872caa9484f78bc71f2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Isothiocyanato-6-(methylthio)hexane 20V, Positive-QTOFsplash10-001l-4900000000-8c0e37677aa32021a9aa2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Isothiocyanato-6-(methylthio)hexane 40V, Positive-QTOFsplash10-0a5l-9100000000-6a3f22cb23905879f2db2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Isothiocyanato-6-(methylthio)hexane 10V, Negative-QTOFsplash10-000j-6900000000-834148bdf6f590e4694d2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Isothiocyanato-6-(methylthio)hexane 20V, Negative-QTOFsplash10-0002-9200000000-cc88e645e31e8bcde4322015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Isothiocyanato-6-(methylthio)hexane 40V, Negative-QTOFsplash10-052b-9000000000-72ef04d07441db568eb72015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Isothiocyanato-6-(methylthio)hexane 10V, Positive-QTOFsplash10-0006-3900000000-76ecbb6bd71b96115b222021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Isothiocyanato-6-(methylthio)hexane 20V, Positive-QTOFsplash10-0a59-9100000000-30909f1b18303f166b502021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Isothiocyanato-6-(methylthio)hexane 40V, Positive-QTOFsplash10-074i-9000000000-45035480f5dad1e0f2662021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Isothiocyanato-6-(methylthio)hexane 10V, Negative-QTOFsplash10-0a4r-9500000000-3f71e5ea13dcb5ca9de02021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Isothiocyanato-6-(methylthio)hexane 20V, Negative-QTOFsplash10-000j-8900000000-860b29ad4400172fa2122021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Isothiocyanato-6-(methylthio)hexane 40V, Negative-QTOFsplash10-0a4j-9000000000-03670b13db85226b96702021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX 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 IDFDB008195
KNApSAcK IDC00057395
Chemspider ID144844
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound165224
PDB IDNot Available
ChEBI ID136921
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .