1-(3-(Methylthio)-Butyryl)-2,6,6-Trimethylcyclohexene

Basic Info

Common Name1-(3-(Methylthio)-Butyryl)-2,6,6-Trimethylcyclohexene(F07193)
2D Structure
FRCD IDF07193
CAS Number68697-67-6
PubChem CID20332432
FormulaC14H24OS
IUPAC Name

3-methylsulfanyl-1-(2,6,6-trimethylcyclohexen-1-yl)butan-1-one

InChI Key

NCSINGBYRFXOMK-UHFFFAOYSA-N

InChI

InChI=1S/C14H24OS/c1-10-7-6-8-14(3,4)13(10)12(15)9-11(2)16-5/h11H,6-9H2,1-5H3

Canonical SMILES

CC1=C(C(CCC1)(C)C)C(=O)CC(C)SC

Isomeric SMILES

CC1=C(C(CCC1)(C)C)C(=O)CC(C)SC

Wikipedia1-(3-(Methylthio)-Butyryl)-2,6,6-Trimethylcyclohexene
Synonyms
        
            (+/-)-1-(3-(Methylthio)-butyryl)-2,6,6-trimethylcyclohexene
        
            68697-67-6
        
            FEMA No. 4569
        
            1-(3-(Methylthio)-butyryl)-2,6,6-trimethylcyclohexene
        
            SCHEMBL10807261
        
            1-(3-(Methylthio)-butyryl)-2,6,6-trimethylcyclohexene, (+/-)-
        
            1-Butanone, 3-(methylthio)-1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-
        
            3-(Methylthio)-1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-1-butanone
        
            1-(3-(methyl thio)-butyryl)-2,6,6-trimethyl cyclohexene
        
            1-(3-(methyl thio)butyryl)-2,6,6-trimethyl cyclohexene
Classifies
                

                  
                    Food Additive
Update DateNov 13, 2018 17:07

Chemical Taxonomy

KingdomOrganic compounds
SuperclassOrganic oxygen compounds
ClassOrganooxygen compounds
SubclassCarbonyl compounds
Intermediate Tree NodesNot available
Direct ParentKetones
Alternative Parents
Molecular FrameworkAliphatic homomonocyclic compounds
SubstituentsKetone - Dialkylthioether - Sulfenyl compound - Thioether - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Aliphatic homomonocyclic compound
DescriptionThis compound belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.

Properties

Property NameProperty Value
Molecular Weight240.405
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Complexity302
Monoisotopic Mass240.155
Exact Mass240.155
XLogP3.7
Formal Charge0
Heavy Atom Count16
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

ADMET

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.9660
Human Intestinal AbsorptionHIA+0.9955
Caco-2 PermeabilityCaco2+0.7266
P-glycoprotein SubstrateNon-substrate0.5922
P-glycoprotein InhibitorNon-inhibitor0.5843
Inhibitor0.5459
Renal Organic Cation TransporterNon-inhibitor0.7739
Distribution
Subcellular localizationMitochondria0.4313
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8159
CYP450 2D6 SubstrateNon-substrate0.8354
CYP450 3A4 SubstrateSubstrate0.6283
CYP450 1A2 InhibitorNon-inhibitor0.6593
CYP450 2C9 InhibitorNon-inhibitor0.8302
CYP450 2D6 InhibitorNon-inhibitor0.9378
CYP450 2C19 InhibitorNon-inhibitor0.8290
CYP450 3A4 InhibitorNon-inhibitor0.9615
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.6179
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8840
Non-inhibitor0.8546
AMES ToxicityNon AMES toxic0.8697
CarcinogensNon-carcinogens0.7509
Fish ToxicityHigh FHMT0.9297
Tetrahymena Pyriformis ToxicityHigh TPT0.9727
Honey Bee ToxicityHigh HBT0.8669
BiodegradationNot ready biodegradable0.6481
Acute Oral ToxicityIII0.6731
Carcinogenicity (Three-class)Non-required0.6027
Model Value Unit
Absorption
Aqueous solubility-3.0788LogS
Caco-2 Permeability1.8996LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity2.0010LD50, mol/kg
Fish Toxicity0.7490pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5919pIGC50, ug/L