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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:52:06 UTC

Update Date

2022-03-07 02:56:33 UTC

HMDB ID

HMDB0040337

Secondary Accession Numbers

HMDB40337

Metabolite Identification

Common Name

Dihydro-4,6-dimethyl-2-(1-methylpropyl)-4H-1,3,5-dithiazine

Description

Dihydro-4,6-dimethyl-2-(1-methylpropyl)-4H-1,3,5-dithiazine belongs to the class of organic compounds known as 1,3,5-dithiazinanes. These are cyclic compounds that contain a dithiazinane ring, which is a saturated heterocycle that consisting of one nitrogen atom, two sulfur atoms at the 1-,3-, and 5- position, respectively. Dihydro-4,6-dimethyl-2-(1-methylpropyl)-4H-1,3,5-dithiazine has been detected, but not quantified in, mollusks. This could make dihydro-4,6-dimethyl-2-(1-methylpropyl)-4H-1,3,5-dithiazine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Dihydro-4,6-dimethyl-2-(1-methylpropyl)-4H-1,3,5-dithiazine.

Structure

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

HMDB0040337
     RDKit          3D
Dihydro-4,6-dimethyl-2-(1-methylpropyl)-4H-1,3,5-dithiazine
 31 31  0  0  0  0  0  0  0  0999 V2000
    3.5040   -0.2161   -0.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7003    0.6369    0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5443   -0.1118    0.7233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9948   -1.3083    1.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6229   -0.6120   -0.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7475   -1.5058    0.4726 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2811   -0.8587   -0.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4344   -1.7514    0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5500    0.4871    0.0904 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4563    1.3878   -0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8530    2.7705   -0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2013    0.7835   -1.2208 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9247   -1.1154   -0.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9004   -0.4697   -1.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3498    0.4103   -1.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3189    1.1556    0.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2389    1.4496   -0.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0134    0.6051    1.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9872   -1.1993    1.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0138   -2.2296    0.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1979   -1.4982    2.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1431   -1.2694   -1.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0787   -0.8709   -1.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1355   -2.5958    0.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8785   -2.1934   -0.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2403   -1.1590    0.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8718    0.4809    1.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9741    1.5300    0.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7754    3.0832    0.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0109    3.4448   -0.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9655    2.7395   -1.5918 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12  5  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 11 31  1  0
M  END

HMDB0040337
     RDKit          3D
Dihydro-4,6-dimethyl-2-(1-methylpropyl)-4H-1,3,5-dithiazine
 31 31  0  0  0  0  0  0  0  0999 V2000
    3.5040   -0.2161   -0.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7003    0.6369    0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5443   -0.1118    0.7233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9948   -1.3083    1.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6229   -0.6120   -0.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7475   -1.5058    0.4726 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2811   -0.8587   -0.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4344   -1.7514    0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5500    0.4871    0.0904 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4563    1.3878   -0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8530    2.7705   -0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2013    0.7835   -1.2208 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9247   -1.1154   -0.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9004   -0.4697   -1.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3498    0.4103   -1.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3189    1.1556    0.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2389    1.4496   -0.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0134    0.6051    1.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9872   -1.1993    1.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0138   -2.2296    0.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1979   -1.4982    2.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1431   -1.2694   -1.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0787   -0.8709   -1.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1355   -2.5958    0.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8785   -2.1934   -0.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2403   -1.1590    0.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8718    0.4809    1.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9741    1.5300    0.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7754    3.0832    0.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0109    3.4448   -0.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9655    2.7395   -1.5918 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12  5  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 11 31  1  0
M  END

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      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -2.310   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       1.334   3.850   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      -1.334  -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       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
HETATM   11  S   UNK     0       1.334  -0.770   0.000  0.00  0.00           S+0
HETATM   12  S   UNK     0       0.000   1.540   0.000  0.00  0.00           S+0
CONECT    1    5                                                            
CONECT    2    6                                                            
CONECT    3    7                                                            
CONECT    4    8                                                            
CONECT    5    1    6                                                       
CONECT    6    2    5    9                                                  
CONECT    7    3   10   11                                                  
CONECT    8    4   10   12                                                  
CONECT    9    6   11   12                                                  
CONECT   10    7    8                                                       
CONECT   11    7    9                                                       
CONECT   12    8    9                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

COMPND    HMDB0040337
HETATM    1  C1  UNL     1       3.504  -0.216  -0.835  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.700   0.637   0.106  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.544  -0.112   0.723  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.995  -1.308   1.518  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.623  -0.612  -0.360  1.00  0.00           C  
HETATM    6  S1  UNL     1      -0.747  -1.506   0.473  1.00  0.00           S  
HETATM    7  C6  UNL     1      -2.281  -0.859  -0.301  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.434  -1.751   0.026  1.00  0.00           C  
HETATM    9  N1  UNL     1      -2.550   0.487   0.090  1.00  0.00           N  
HETATM   10  C8  UNL     1      -1.456   1.388  -0.031  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.853   2.770  -0.498  1.00  0.00           C  
HETATM   12  S2  UNL     1      -0.201   0.784  -1.221  1.00  0.00           S  
HETATM   13  H1  UNL     1       3.925  -1.115  -0.333  1.00  0.00           H  
HETATM   14  H2  UNL     1       2.900  -0.470  -1.711  1.00  0.00           H  
HETATM   15  H3  UNL     1       4.350   0.410  -1.197  1.00  0.00           H  
HETATM   16  H4  UNL     1       3.319   1.156   0.857  1.00  0.00           H  
HETATM   17  H5  UNL     1       2.239   1.450  -0.522  1.00  0.00           H  
HETATM   18  H6  UNL     1       1.013   0.605   1.383  1.00  0.00           H  
HETATM   19  H7  UNL     1       2.987  -1.199   1.958  1.00  0.00           H  
HETATM   20  H8  UNL     1       2.014  -2.230   0.883  1.00  0.00           H  
HETATM   21  H9  UNL     1       1.198  -1.498   2.288  1.00  0.00           H  
HETATM   22  H10 UNL     1       1.143  -1.269  -1.051  1.00  0.00           H  
HETATM   23  H11 UNL     1      -2.079  -0.871  -1.403  1.00  0.00           H  
HETATM   24  H12 UNL     1      -3.135  -2.596   0.700  1.00  0.00           H  
HETATM   25  H13 UNL     1      -3.879  -2.193  -0.888  1.00  0.00           H  
HETATM   26  H14 UNL     1      -4.240  -1.159   0.508  1.00  0.00           H  
HETATM   27  H15 UNL     1      -2.872   0.481   1.082  1.00  0.00           H  
HETATM   28  H16 UNL     1      -0.974   1.530   0.974  1.00  0.00           H  
HETATM   29  H17 UNL     1      -2.775   3.083   0.028  1.00  0.00           H  
HETATM   30  H18 UNL     1      -1.011   3.445  -0.246  1.00  0.00           H  
HETATM   31  H19 UNL     1      -1.965   2.740  -1.592  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   16   17
CONECT    3    4    5   18
CONECT    4   19   20   21
CONECT    5    6   12   22
CONECT    6    7
CONECT    7    8    9   23
CONECT    8   24   25   26
CONECT    9   10   27
CONECT   10   11   12   28
CONECT   11   29   30   31
END

HMDB0040337
     RDKit          3D
Dihydro-4,6-dimethyl-2-(1-methylpropyl)-4H-1,3,5-dithiazine
 31 31  0  0  0  0  0  0  0  0999 V2000
    3.5040   -0.2161   -0.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7003    0.6369    0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5443   -0.1118    0.7233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9948   -1.3083    1.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6229   -0.6120   -0.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7475   -1.5058    0.4726 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2811   -0.8587   -0.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4344   -1.7514    0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5500    0.4871    0.0904 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4563    1.3878   -0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8530    2.7705   -0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2013    0.7835   -1.2208 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9247   -1.1154   -0.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9004   -0.4697   -1.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3498    0.4103   -1.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3189    1.1556    0.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2389    1.4496   -0.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0134    0.6051    1.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9872   -1.1993    1.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0138   -2.2296    0.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1979   -1.4982    2.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1431   -1.2694   -1.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0787   -0.8709   -1.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1355   -2.5958    0.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8785   -2.1934   -0.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2403   -1.1590    0.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8718    0.4809    1.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9741    1.5300    0.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7754    3.0832    0.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0109    3.4448   -0.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9655    2.7395   -1.5918 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12  5  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 11 31  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₉H₁₉NS₂

Average Molecular Weight

205.384

Monoisotopic Molecular Weight

205.095890993

IUPAC Name

2-(butan-2-yl)-4,6-dimethyl-1,3,5-dithiazinane

Traditional Name

4,6-dimethyl-2-(sec-butyl)-1,3,5-dithiazinane

CAS Registry Number

104691-36-3

SMILES

CCC(C)C1SC(C)NC(C)S1

InChI Identifier

InChI=1S/C9H19NS2/c1-5-6(2)9-11-7(3)10-8(4)12-9/h6-10H,5H2,1-4H3

InChI Key

BLDFHTPIEUHZJY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,3,5-dithiazinanes. These are cyclic compounds that contain a dithiazinane ring, which is a saturated heterocycle that consisting of one nitrogen atom, two sulfur atoms at the 1-,3-, and 5- position, respectively.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azacyclic compounds

Sub Class

Dithiazinanes

Direct Parent

1,3,5-dithiazinanes

Alternative Parents

Substituents

1,3,5-dithiazinane
Thioacetal
Dialkylthioether
Hemithioaminal
Thioether
Secondary amine
Secondary aliphatic amine
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Amine
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0040337)

Cellular substructure

Membrane (HMDB: HMDB0040337)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040337)

Source

Exogenous

Food

Food (HMDB: HMDB0040337)

Aquatic origin

Mollusk

Mollusks (FooDB: FOOD00868)

Endogenous

Animal

Animal (HMDB: HMDB0040337)

Not Available

Nutrient (HMDB: HMDB0040337)

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
Water Solubility	0.2 g/L	ALOGPS
logP	2.58	ALOGPS
logP	2.95	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Basic)	5.87	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	12.03 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	59.83 m³·mol⁻¹	ChemAxon
Polarizability	23.93 Å³	ChemAxon
Number of Rings	1	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
DarkChem	[M+H]+	147.671	31661259
DarkChem	[M-H]-	144.255	31661259
DeepCCS	[M+H]+	151.21	30932474
DeepCCS	[M-H]-	148.467	30932474
DeepCCS	[M-2H]-	184.737	30932474
DeepCCS	[M+Na]+	160.341	30932474
AllCCS	[M+H]+	141.3	32859911
AllCCS	[M+H-H2O]+	137.6	32859911
AllCCS	[M+NH4]+	144.8	32859911
AllCCS	[M+Na]+	145.8	32859911
AllCCS	[M-H]-	148.5	32859911
AllCCS	[M+Na-2H]-	150.1	32859911
AllCCS	[M+HCOO]-	151.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dihydro-4,6-dimethyl-2-(1-methylpropyl)-4H-1,3,5-dithiazine	CCC(C)C1SC(C)NC(C)S1	1961.8	Standard polar	33892256
Dihydro-4,6-dimethyl-2-(1-methylpropyl)-4H-1,3,5-dithiazine	CCC(C)C1SC(C)NC(C)S1	1404.0	Standard non polar	33892256
Dihydro-4,6-dimethyl-2-(1-methylpropyl)-4H-1,3,5-dithiazine	CCC(C)C1SC(C)NC(C)S1	1517.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dihydro-4,6-dimethyl-2-(1-methylpropyl)-4H-1,3,5-dithiazine,1TMS,isomer #1	CCC(C)C1SC(C)N([Si](C)(C)C)C(C)S1	1633.3	Semi standard non polar	33892256
Dihydro-4,6-dimethyl-2-(1-methylpropyl)-4H-1,3,5-dithiazine,1TMS,isomer #1	CCC(C)C1SC(C)N([Si](C)(C)C)C(C)S1	1519.0	Standard non polar	33892256
Dihydro-4,6-dimethyl-2-(1-methylpropyl)-4H-1,3,5-dithiazine,1TBDMS,isomer #1	CCC(C)C1SC(C)N([Si](C)(C)C(C)(C)C)C(C)S1	1892.7	Semi standard non polar	33892256
Dihydro-4,6-dimethyl-2-(1-methylpropyl)-4H-1,3,5-dithiazine,1TBDMS,isomer #1	CCC(C)C1SC(C)N([Si](C)(C)C(C)(C)C)C(C)S1	1726.9	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydro-4,6-dimethyl-2-(1-methylpropyl)-4H-1,3,5-dithiazine GC-MS (Non-derivatized) - 70eV, Positive	splash10-056u-9800000000-44297cffe9a5cf5e83be	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydro-4,6-dimethyl-2-(1-methylpropyl)-4H-1,3,5-dithiazine 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 - Dihydro-4,6-dimethyl-2-(1-methylpropyl)-4H-1,3,5-dithiazine 10V, Positive-QTOF	splash10-0a4i-1290000000-56534006eac99beafb5e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-4,6-dimethyl-2-(1-methylpropyl)-4H-1,3,5-dithiazine 20V, Positive-QTOF	splash10-0a4i-8590000000-a4f511c8312b057eaaf4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-4,6-dimethyl-2-(1-methylpropyl)-4H-1,3,5-dithiazine 40V, Positive-QTOF	splash10-0aor-9200000000-d7cae298ba7a6e82d6e7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-4,6-dimethyl-2-(1-methylpropyl)-4H-1,3,5-dithiazine 10V, Negative-QTOF	splash10-0udi-3900000000-bbfc2b814ec1482610f7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-4,6-dimethyl-2-(1-methylpropyl)-4H-1,3,5-dithiazine 20V, Negative-QTOF	splash10-0uxr-8900000000-762257247e6c851cbee7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-4,6-dimethyl-2-(1-methylpropyl)-4H-1,3,5-dithiazine 40V, Negative-QTOF	splash10-0a59-9000000000-9f35b06ff3a50ae04b25	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-4,6-dimethyl-2-(1-methylpropyl)-4H-1,3,5-dithiazine 10V, Positive-QTOF	splash10-0a4i-0090000000-aa2b37dc911ec16015ea	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-4,6-dimethyl-2-(1-methylpropyl)-4H-1,3,5-dithiazine 20V, Positive-QTOF	splash10-0a4i-2590000000-f2a2932783d7cfdebeda	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-4,6-dimethyl-2-(1-methylpropyl)-4H-1,3,5-dithiazine 40V, Positive-QTOF	splash10-05vo-9200000000-6c791a40f91e7c6eb25e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-4,6-dimethyl-2-(1-methylpropyl)-4H-1,3,5-dithiazine 10V, Negative-QTOF	splash10-0udi-0390000000-16060b2d048856f122ef	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-4,6-dimethyl-2-(1-methylpropyl)-4H-1,3,5-dithiazine 20V, Negative-QTOF	splash10-0udi-6940000000-8ad14ef8567142af8ac4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-4,6-dimethyl-2-(1-methylpropyl)-4H-1,3,5-dithiazine 40V, Negative-QTOF	splash10-0k92-9820000000-1610fc6c94e6adfd688c	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020062

KNApSAcK ID

Not Available

Chemspider ID

35014932

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

88622901

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Dihydro-4,6-dimethyl-2-(1-methylpropyl)-4H-1,3,5-dithiazine (HMDB0040337)

MOL for HMDB0040337 (Dihydro-4,6-dimethyl-2-(1-methylpropyl)-4H-1,3,5-dithiazine)

3D MOL for HMDB0040337 (Dihydro-4,6-dimethyl-2-(1-methylpropyl)-4H-1,3,5-dithiazine)

3D SDF for HMDB0040337 (Dihydro-4,6-dimethyl-2-(1-methylpropyl)-4H-1,3,5-dithiazine)

3D-SDF for HMDB0040337 (Dihydro-4,6-dimethyl-2-(1-methylpropyl)-4H-1,3,5-dithiazine)

PDB for HMDB0040337 (Dihydro-4,6-dimethyl-2-(1-methylpropyl)-4H-1,3,5-dithiazine)

3D PDB for HMDB0040337 (Dihydro-4,6-dimethyl-2-(1-methylpropyl)-4H-1,3,5-dithiazine)

SMILES for HMDB0040337 (Dihydro-4,6-dimethyl-2-(1-methylpropyl)-4H-1,3,5-dithiazine)

INCHI for HMDB0040337 (Dihydro-4,6-dimethyl-2-(1-methylpropyl)-4H-1,3,5-dithiazine)

Structure for HMDB0040337 (Dihydro-4,6-dimethyl-2-(1-methylpropyl)-4H-1,3,5-dithiazine)

3D Structure for HMDB0040337 (Dihydro-4,6-dimethyl-2-(1-methylpropyl)-4H-1,3,5-dithiazine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra