Relevant Data

Food Additives Approved in the United States


General Information

Synonyms: DIMETHYL ISOBUTYL DIHYDRO-1,3,5-DITHIAZINE
Chemical Names: DIHYDRO-2-ISOBUTYL-4,6-DIMETHYL-4H-1,3,5-DITHIAZINE AND DIHYDRO-6-ISOBUTYL-2,4-DIMETHYL-4H-1,3,5-DITHIAZINE
CAS number: 101517-86-6; 101517-87-7
JECFA number: 1046
FEMA number: 3781
Functional Class: Flavouring Agent
FLAVOURING_AGENT

From apps.who.int


Evaluations

Evaluation year: 2002
ADI: No safety concern at current levels of intake when used as a flavouring agent
Comments: Secondary components do not raise a safety concern
Report: TRS 913-JECFA 59/65, 111
Tox Monograph: FAS 50-JECFA 59/265
Specification: COMPENDIUM ADDENDUM 10/FNP 52 Add.10/62

From apps.who.int


Computed Descriptors

Download SDF
2D Structure
CID71587382
IUPAC Name2,4-dimethyl-6-(2-methylpropyl)-1,3,5-dithiazinane
InChIInChI=1S/C9H19NS2/c1-6(2)5-9-10-7(3)11-8(4)12-9/h6-10H,5H2,1-4H3
InChI KeyTWYULKMKVIUSSQ-UHFFFAOYSA-N
Canonical SMILESCC1NC(SC(S1)C)CC(C)C
Molecular FormulaC9H19NS2
Wikipedia4-isobutyl-2,6-dimethyl-1,3,5-dithiazinane

From Pubchem


Computed Properties

Property Name Property Value
Molecular Weight205.378
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Complexity139.0
CACTVS Substructure Key Fingerprint A A A D c e B y A A B g A A A A A A A A A A A A A A A A A A A A A A A s A A A A A A A A A A A A A A A A H A Q Q A A A A D Q D F Q A S C A A L A A A g A A A A A A A A A A Q B A A B A A A I A I A A A A A A A g g A A E A A A A E A C g A A A A A A A I A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area62.6
Monoisotopic Mass205.096
Exact Mass205.096
XLogP3None
XLogP3-AA3.8
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count12
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count3
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

From Pubchem


ADMET Predicted Profile --- Classification

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.9573
Human Intestinal AbsorptionHIA+0.8951
Caco-2 PermeabilityCaco2+0.6198
P-glycoprotein SubstrateNon-substrate0.6578
P-glycoprotein InhibitorNon-inhibitor0.7865
Non-inhibitor0.9846
Renal Organic Cation TransporterNon-inhibitor0.8661
Distribution
Subcellular localizationLysosome0.6176
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8524
CYP450 2D6 SubstrateNon-substrate0.5689
CYP450 3A4 SubstrateNon-substrate0.6482
CYP450 1A2 InhibitorInhibitor0.6050
CYP450 2C9 InhibitorNon-inhibitor0.8219
CYP450 2D6 InhibitorNon-inhibitor0.6391
CYP450 2C19 InhibitorNon-inhibitor0.7360
CYP450 3A4 InhibitorNon-inhibitor0.9772
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8216
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9850
Non-inhibitor0.8512
AMES ToxicityNon AMES toxic0.7118
CarcinogensNon-carcinogens0.9033
Fish ToxicityHigh FHMT0.5120
Tetrahymena Pyriformis ToxicityHigh TPT0.8758
Honey Bee ToxicityHigh HBT0.5991
BiodegradationNot ready biodegradable0.9397
Acute Oral ToxicityIII0.6068
Carcinogenicity (Three-class)Non-required0.6464

From admetSAR


ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility-2.2394LogS
Caco-2 Permeability1.5436LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity2.4792LD50, mol/kg
Fish Toxicity1.8533pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5435pIGC50, ug/L

From admetSAR


Taxonomic Classification

KingdomOrganic compounds
SuperclassOrganoheterocyclic compounds
ClassAzacyclic compounds
SubclassDithiazinanes
Intermediate Tree NodesNot available
Direct Parent1,3,5-dithiazinanes
Alternative Parents
Molecular FrameworkAliphatic heteromonocyclic compounds
Substituents1,3,5-dithiazinane - Thioacetal - Dialkylthioether - Hemithioaminal - Thioether - Secondary amine - Secondary aliphatic amine - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Amine - Aliphatic heteromonocyclic compound
DescriptionThis compound 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.

From ClassyFire