3,5-Di-isopropyl-1,2,4-trithiolane

Chemical name	3,5-Di-isopropyl-1,2,4-trithiolane
CAS number	54934-99-5
Flavouring type	substances
FL No.	15.048
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	529049
IUPAC Name	3,5-di(propan-2-yl)-1,2,4-trithiolane
InChI	InChI=1S/C8H16S3/c1-5(2)7-9-8(6(3)4)11-10-7/h5-8H,1-4H3
InChI Key	QCTAPVCDZUSECS-UHFFFAOYSA-N
Canonical SMILES	CC(C)C1SC(SS1)C(C)C
Molecular Formula	C8H16S3

From Pubchem

Property Name	Property Value
Molecular Weight	208.396
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Complexity	109.0
CACTVS Substructure Key Fingerprint	A A A D c e B w A A B g 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 A A A A A A G A Q A A A A A D Q C E Q A C C A A A A A A g A A A A A A A A A A Q A A A B A A A A A A A A A A A A A g A A A A A A A A A A A g 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 A A A A A A A A = =
Topological Polar Surface Area	75.9
Monoisotopic Mass	208.041
Exact Mass	208.041
XLogP3	None
XLogP3-AA	4.3
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	11
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9808
Human Intestinal Absorption	HIA+	0.9928
Caco-2 Permeability	Caco2+	0.5158
P-glycoprotein Substrate	Non-substrate	0.7657
P-glycoprotein Inhibitor	Non-inhibitor	0.8587
P-glycoprotein Inhibitor	Non-inhibitor	0.9804
Renal Organic Cation Transporter	Non-inhibitor	0.9077
Distribution
Subcellular localization	Mitochondria	0.4617
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7831
CYP450 2D6 Substrate	Non-substrate	0.8422
CYP450 3A4 Substrate	Non-substrate	0.6969
CYP450 1A2 Inhibitor	Non-inhibitor	0.6814
CYP450 2C9 Inhibitor	Non-inhibitor	0.6618
CYP450 2D6 Inhibitor	Non-inhibitor	0.8016
CYP450 2C19 Inhibitor	Non-inhibitor	0.6314
CYP450 3A4 Inhibitor	Non-inhibitor	0.8503
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.5707
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9837
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9482
AMES Toxicity	Non AMES toxic	0.7536
Carcinogens	Non-carcinogens	0.6138
Fish Toxicity	High FHMT	0.7244
Tetrahymena Pyriformis Toxicity	High TPT	0.6725
Honey Bee Toxicity	High HBT	0.8541
Biodegradation	Not ready biodegradable	0.8487
Acute Oral Toxicity	III	0.4830
Carcinogenicity (Three-class)	Non-required	0.4650

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.0908	LogS
Caco-2 Permeability	1.3900	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.2046	LD50, mol/kg
Fish Toxicity	1.0134	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.0625	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Trithiolanes
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Trithiolanes
Alternative Parents	Dialkylthioethers Hydrocarbon derivatives
Molecular Framework	Aliphatic heteromonocyclic compounds
Substituents	Trithiolane - Organic disulfide - Dialkylthioether - Thioether - Hydrocarbon derivative - Aliphatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as trithiolanes. These are organic compounds containing a six-member aliphatic saturated heterocycle made up of three sulfur atoms and two carbon atoms.