1,1-bis(Ethylthio)-ethane

Chemical name	1,1-bis(Ethylthio)-ethane
CAS number	14252-42-7
Flavouring type	substances
FL No.	12.200
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	139711
IUPAC Name	1,1-bis(ethylsulfanyl)ethane
InChI	InChI=1S/C6H14S2/c1-4-7-6(3)8-5-2/h6H,4-5H2,1-3H3
InChI Key	CIYDRAJJTMIKGP-UHFFFAOYSA-N
Canonical SMILES	CCSC(C)SCC
Molecular Formula	C6H14S2

From Pubchem

Property Name	Property Value
Molecular Weight	150.298
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Complexity	39.8
CACTVS Substructure Key Fingerprint	A A A D c c B g 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 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 A A 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 A 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	50.6
Monoisotopic Mass	150.054
Exact Mass	150.054
XLogP3	None
XLogP3-AA	2.8
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	8
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
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+	0.9555
Human Intestinal Absorption	HIA+	0.9961
Caco-2 Permeability	Caco2+	0.6723
P-glycoprotein Substrate	Non-substrate	0.7688
P-glycoprotein Inhibitor	Non-inhibitor	0.9393
P-glycoprotein Inhibitor	Non-inhibitor	0.9275
Renal Organic Cation Transporter	Non-inhibitor	0.8840
Distribution
Subcellular localization	Lysosome	0.6930
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8029
CYP450 2D6 Substrate	Non-substrate	0.8203
CYP450 3A4 Substrate	Non-substrate	0.7536
CYP450 1A2 Inhibitor	Non-inhibitor	0.7206
CYP450 2C9 Inhibitor	Non-inhibitor	0.7807
CYP450 2D6 Inhibitor	Non-inhibitor	0.9176
CYP450 2C19 Inhibitor	Non-inhibitor	0.8306
CYP450 3A4 Inhibitor	Non-inhibitor	0.9686
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7442
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9539
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9235
AMES Toxicity	Non AMES toxic	0.9823
Carcinogens	Carcinogens	0.7755
Fish Toxicity	High FHMT	0.9519
Tetrahymena Pyriformis Toxicity	High TPT	0.9815
Honey Bee Toxicity	High HBT	0.8950
Biodegradation	Not ready biodegradable	0.8980
Acute Oral Toxicity	III	0.7388
Carcinogenicity (Three-class)	Non-required	0.5744

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.1837	LogS
Caco-2 Permeability	1.5193	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.9491	LD50, mol/kg
Fish Toxicity	1.4011	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.7823	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organosulfur compounds
Class	Thioacetals
Subclass	Dithioacetals
Intermediate Tree Nodes	Not available
Direct Parent	Dithioacetals
Alternative Parents	Dialkylthioethers Sulfenyl compounds Hydrocarbon derivatives
Molecular Framework	Aliphatic acyclic compounds
Substituents	Thioacetal - Dialkylthioether - Sulfenyl compound - Thioether - Hydrocarbon derivative - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as dithioacetals. These are compounds containing a dithioacetal functional group with the general structure R2C(SR')2.