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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:51:54 UTC

Update Date

2022-03-07 02:56:33 UTC

HMDB ID

HMDB0040333

Secondary Accession Numbers

HMDB40333

Metabolite Identification

Common Name

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

Description

Dihydro-4,6-dimethyl-2-(1-methylethyl)-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-methylethyl)-4H-1,3,5-dithiazine has been detected, but not quantified in, mollusks. This could make dihydro-4,6-dimethyl-2-(1-methylethyl)-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-methylethyl)-4H-1,3,5-dithiazine.

Structure

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

HMDB0040333
     RDKit          3D
Dihydro-4,6-dimethyl-2-(1-methylethyl)-4H-1,3,5-dithiazine
 28 28  0  0  0  0  0  0  0  0999 V2000
   -2.5968   -1.4586    1.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7807   -0.3679    0.9612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0977   -0.3581   -0.3922 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5796    0.6136   -1.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3880    1.9169   -1.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1378    1.0760   -0.9539 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9780   -0.3164   -0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3494    0.1788    0.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1081    0.6232   -0.9285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1484   -0.8808    0.9850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0253   -0.7613    1.3064 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4277   -1.0404    2.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9926   -2.0928    2.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0740   -2.1254    0.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0226    0.5728    1.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7998   -1.0111   -0.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6215    0.2313   -2.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0406    2.4496   -2.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0779    2.5145   -0.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4666    1.6927   -1.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0468   -1.1655   -0.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1463    1.0700    0.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4550    0.9665   -1.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6667   -0.2710   -1.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8960    1.3799   -0.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5549   -1.8075    0.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -0.5065    1.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0999   -1.1224    0.4484 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  7 11  1  0
 11  2  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  5 20  1  0
  7 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 10 28  1  0
M  END

HMDB0040333
     RDKit          3D
Dihydro-4,6-dimethyl-2-(1-methylethyl)-4H-1,3,5-dithiazine
 28 28  0  0  0  0  0  0  0  0999 V2000
   -2.5968   -1.4586    1.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7807   -0.3679    0.9612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0977   -0.3581   -0.3922 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5796    0.6136   -1.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3880    1.9169   -1.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1378    1.0760   -0.9539 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9780   -0.3164   -0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3494    0.1788    0.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1081    0.6232   -0.9285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1484   -0.8808    0.9850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0253   -0.7613    1.3064 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4277   -1.0404    2.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9926   -2.0928    2.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0740   -2.1254    0.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0226    0.5728    1.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7998   -1.0111   -0.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6215    0.2313   -2.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0406    2.4496   -2.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0779    2.5145   -0.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4666    1.6927   -1.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0468   -1.1655   -0.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1463    1.0700    0.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4550    0.9665   -1.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6667   -0.2710   -1.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8960    1.3799   -0.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5549   -1.8075    0.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -0.5065    1.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0999   -1.1224    0.4484 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  7 11  1  0
 11  2  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  5 20  1  0
  7 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 10 28  1  0
M  END

COMPND    HMDB0040333
HETATM    1  C1  UNL     1      -2.597  -1.459   1.659  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.781  -0.368   0.961  1.00  0.00           C  
HETATM    3  N1  UNL     1      -2.098  -0.358  -0.392  1.00  0.00           N  
HETATM    4  C3  UNL     1      -1.580   0.614  -1.245  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.388   1.917  -1.286  1.00  0.00           C  
HETATM    6  S1  UNL     1       0.138   1.076  -0.954  1.00  0.00           S  
HETATM    7  C5  UNL     1       0.978  -0.316  -0.137  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.349   0.179   0.290  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.108   0.623  -0.928  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.148  -0.881   0.985  1.00  0.00           C  
HETATM   11  S2  UNL     1      -0.025  -0.761   1.306  1.00  0.00           S  
HETATM   12  H1  UNL     1      -3.428  -1.040   2.247  1.00  0.00           H  
HETATM   13  H2  UNL     1      -1.993  -2.093   2.303  1.00  0.00           H  
HETATM   14  H3  UNL     1      -3.074  -2.125   0.891  1.00  0.00           H  
HETATM   15  H4  UNL     1      -2.023   0.573   1.534  1.00  0.00           H  
HETATM   16  H5  UNL     1      -2.800  -1.011  -0.748  1.00  0.00           H  
HETATM   17  H6  UNL     1      -1.621   0.231  -2.308  1.00  0.00           H  
HETATM   18  H7  UNL     1      -2.041   2.450  -2.214  1.00  0.00           H  
HETATM   19  H8  UNL     1      -2.078   2.514  -0.419  1.00  0.00           H  
HETATM   20  H9  UNL     1      -3.467   1.693  -1.328  1.00  0.00           H  
HETATM   21  H10 UNL     1       1.047  -1.166  -0.844  1.00  0.00           H  
HETATM   22  H11 UNL     1       2.146   1.070   0.953  1.00  0.00           H  
HETATM   23  H12 UNL     1       2.455   0.967  -1.755  1.00  0.00           H  
HETATM   24  H13 UNL     1       3.667  -0.271  -1.303  1.00  0.00           H  
HETATM   25  H14 UNL     1       3.896   1.380  -0.702  1.00  0.00           H  
HETATM   26  H15 UNL     1       2.555  -1.808   0.989  1.00  0.00           H  
HETATM   27  H16 UNL     1       3.404  -0.507   1.997  1.00  0.00           H  
HETATM   28  H17 UNL     1       4.100  -1.122   0.448  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   11   15
CONECT    3    4   16
CONECT    4    5    6   17
CONECT    5   18   19   20
CONECT    6    7
CONECT    7    8   11   21
CONECT    8    9   10   22
CONECT    9   23   24   25
CONECT   10   26   27   28
END

HMDB0040333
     RDKit          3D
Dihydro-4,6-dimethyl-2-(1-methylethyl)-4H-1,3,5-dithiazine
 28 28  0  0  0  0  0  0  0  0999 V2000
   -2.5968   -1.4586    1.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7807   -0.3679    0.9612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0977   -0.3581   -0.3922 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5796    0.6136   -1.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3880    1.9169   -1.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1378    1.0760   -0.9539 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9780   -0.3164   -0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3494    0.1788    0.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1081    0.6232   -0.9285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1484   -0.8808    0.9850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0253   -0.7613    1.3064 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4277   -1.0404    2.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9926   -2.0928    2.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0740   -2.1254    0.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0226    0.5728    1.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7998   -1.0111   -0.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6215    0.2313   -2.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0406    2.4496   -2.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0779    2.5145   -0.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4666    1.6927   -1.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0468   -1.1655   -0.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1463    1.0700    0.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4550    0.9665   -1.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6667   -0.2710   -1.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8960    1.3799   -0.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5549   -1.8075    0.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -0.5065    1.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0999   -1.1224    0.4484 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  7 11  1  0
 11  2  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  5 20  1  0
  7 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 10 28  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
dihydro-4,6-Dimethyl-2-(1-methylethyl)-4H-1,3,5-dithiazine, 9ci	HMDB

Chemical Formula

C₈H₁₇NS₂

Average Molecular Weight

191.357

Monoisotopic Molecular Weight

191.080240929

IUPAC Name

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

Traditional Name

2-isopropyl-4,6-dimethyl-1,3,5-dithiazinane

CAS Registry Number

104691-40-9

SMILES

CC(C)C1SC(C)NC(C)S1

InChI Identifier

InChI=1S/C8H17NS2/c1-5(2)8-10-6(3)9-7(4)11-8/h5-9H,1-4H3

InChI Key

ZNOHVVXGIQIPAU-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

Cellular substructure

Extracellular (HMDB: HMDB0040333)
Cytoplasm (HMDB: HMDB0040333)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040333)

Source

Exogenous

Exogenous (HMDB: HMDB0040333)

Food

Food (HMDB: HMDB0040333)

Aquatic origin

Mollusk

Mollusks (FooDB: FOOD00868)

Endogenous

Animal

Animal (HMDB: HMDB0040333)

Process

Not Available

Role

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0040333)

Biological role

Nutrient (HMDB: HMDB0040333)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	264.00 to 265.00 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	4836 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	1.430 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.54 g/L	ALOGPS
logP	1.86	ALOGPS
logP	2.5	ChemAxon
logS	-2.6	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	1	ChemAxon
Refractivity	55.23 m³·mol⁻¹	ChemAxon
Polarizability	22.06 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]+	144.098	31661259
DarkChem	[M-H]-	137.616	31661259
DeepCCS	[M+H]+	147.618	30932474
DeepCCS	[M-H]-	145.011	30932474
DeepCCS	[M-2H]-	181.329	30932474
DeepCCS	[M+Na]+	156.71	30932474
AllCCS	[M+H]+	136.4	32859911
AllCCS	[M+H-H2O]+	132.6	32859911
AllCCS	[M+NH4]+	139.9	32859911
AllCCS	[M+Na]+	140.9	32859911
AllCCS	[M-H]-	141.8	32859911
AllCCS	[M+Na-2H]-	143.5	32859911
AllCCS	[M+HCOO]-	145.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
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.	2.51 minutes	32390414
Predicted by Siyang on May 30, 2022	16.7178 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.83 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	28.7 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1961.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	573.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	185.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	329.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	104.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	614.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	531.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	78.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1133.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	467.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1404.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	377.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	319.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	432.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	492.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	14.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dihydro-4,6-dimethyl-2-(1-methylethyl)-4H-1,3,5-dithiazine	CC(C)C1SC(C)NC(C)S1	1840.5	Standard polar	33892256
Dihydro-4,6-dimethyl-2-(1-methylethyl)-4H-1,3,5-dithiazine	CC(C)C1SC(C)NC(C)S1	1305.2	Standard non polar	33892256
Dihydro-4,6-dimethyl-2-(1-methylethyl)-4H-1,3,5-dithiazine	CC(C)C1SC(C)NC(C)S1	1426.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dihydro-4,6-dimethyl-2-(1-methylethyl)-4H-1,3,5-dithiazine,1TMS,isomer #1	CC(C)C1SC(C)N([Si](C)(C)C)C(C)S1	1545.4	Semi standard non polar	33892256
Dihydro-4,6-dimethyl-2-(1-methylethyl)-4H-1,3,5-dithiazine,1TMS,isomer #1	CC(C)C1SC(C)N([Si](C)(C)C)C(C)S1	1429.9	Standard non polar	33892256
Dihydro-4,6-dimethyl-2-(1-methylethyl)-4H-1,3,5-dithiazine,1TBDMS,isomer #1	CC(C)C1SC(C)N([Si](C)(C)C(C)(C)C)C(C)S1	1797.4	Semi standard non polar	33892256
Dihydro-4,6-dimethyl-2-(1-methylethyl)-4H-1,3,5-dithiazine,1TBDMS,isomer #1	CC(C)C1SC(C)N([Si](C)(C)C(C)(C)C)C(C)S1	1639.7	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-methylethyl)-4H-1,3,5-dithiazine GC-MS (Non-derivatized) - 70eV, Positive	splash10-002f-9500000000-c7d5882fc48c8b4e6cc0	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydro-4,6-dimethyl-2-(1-methylethyl)-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-methylethyl)-4H-1,3,5-dithiazine 10V, Positive-QTOF	splash10-0006-1900000000-cd9a3885aacefc853901	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-4,6-dimethyl-2-(1-methylethyl)-4H-1,3,5-dithiazine 20V, Positive-QTOF	splash10-0006-4900000000-532e26afe8b4a4612736	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-4,6-dimethyl-2-(1-methylethyl)-4H-1,3,5-dithiazine 40V, Positive-QTOF	splash10-0a4i-9000000000-1e457b4845fef2d2214f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-4,6-dimethyl-2-(1-methylethyl)-4H-1,3,5-dithiazine 10V, Negative-QTOF	splash10-0udr-8900000000-b3bc03313cd2759c747f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-4,6-dimethyl-2-(1-methylethyl)-4H-1,3,5-dithiazine 20V, Negative-QTOF	splash10-0f79-9300000000-184d2f24634dbfcc6a5d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-4,6-dimethyl-2-(1-methylethyl)-4H-1,3,5-dithiazine 40V, Negative-QTOF	splash10-0a4i-9000000000-f1c9fc85abfc91ac2339	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-4,6-dimethyl-2-(1-methylethyl)-4H-1,3,5-dithiazine 10V, Positive-QTOF	splash10-0006-0900000000-dba895725bc45c15ba6c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-4,6-dimethyl-2-(1-methylethyl)-4H-1,3,5-dithiazine 20V, Positive-QTOF	splash10-0006-1900000000-0bc023fbb20b873364bd	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-4,6-dimethyl-2-(1-methylethyl)-4H-1,3,5-dithiazine 40V, Positive-QTOF	splash10-0pkc-9200000000-e327feee426afa7aca2e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-4,6-dimethyl-2-(1-methylethyl)-4H-1,3,5-dithiazine 10V, Negative-QTOF	splash10-0006-0900000000-14dfae1332ee982793c6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-4,6-dimethyl-2-(1-methylethyl)-4H-1,3,5-dithiazine 20V, Negative-QTOF	splash10-053r-6900000000-7f2ae94ac5dcd3f0d2e4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-4,6-dimethyl-2-(1-methylethyl)-4H-1,3,5-dithiazine 40V, Negative-QTOF	splash10-0aba-8900000000-70fe6001e371413e71cc	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB020058

KNApSAcK ID

Not Available

Chemspider ID

461062

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

529055

PDB ID

Not Available

ChEBI ID

173915

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1583811

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-methylethyl)-4H-1,3,5-dithiazine (HMDB0040333)

MOL for HMDB0040333 (Dihydro-4,6-dimethyl-2-(1-methylethyl)-4H-1,3,5-dithiazine)

3D MOL for HMDB0040333 (Dihydro-4,6-dimethyl-2-(1-methylethyl)-4H-1,3,5-dithiazine)

3D SDF for HMDB0040333 (Dihydro-4,6-dimethyl-2-(1-methylethyl)-4H-1,3,5-dithiazine)

3D-SDF for HMDB0040333 (Dihydro-4,6-dimethyl-2-(1-methylethyl)-4H-1,3,5-dithiazine)

PDB for HMDB0040333 (Dihydro-4,6-dimethyl-2-(1-methylethyl)-4H-1,3,5-dithiazine)

3D PDB for HMDB0040333 (Dihydro-4,6-dimethyl-2-(1-methylethyl)-4H-1,3,5-dithiazine)

SMILES for HMDB0040333 (Dihydro-4,6-dimethyl-2-(1-methylethyl)-4H-1,3,5-dithiazine)

INCHI for HMDB0040333 (Dihydro-4,6-dimethyl-2-(1-methylethyl)-4H-1,3,5-dithiazine)

Structure for HMDB0040333 (Dihydro-4,6-dimethyl-2-(1-methylethyl)-4H-1,3,5-dithiazine)

3D Structure for HMDB0040333 (Dihydro-4,6-dimethyl-2-(1-methylethyl)-4H-1,3,5-dithiazine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra