Ethyl furfuryl sulfide

Chemical name	Ethyl furfuryl sulfide
CAS number	2024-70-6
Flavouring type	substances
FL No.	13.124
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	519751
IUPAC Name	2-(ethylsulfanylmethyl)furan
InChI	InChI=1S/C7H10OS/c1-2-9-6-7-4-3-5-8-7/h3-5H,2,6H2,1H3
InChI Key	WGQJSONNMGREEA-UHFFFAOYSA-N
Canonical SMILES	CCSCC1=CC=CO1
Molecular Formula	C7H10OS

From Pubchem

Property Name	Property Value
Molecular Weight	142.216
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Complexity	75.3
CACTVS Substructure Key Fingerprint	A A A D c c B g I A B 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 A B g A A A G g Q A A A A A C A S k 0 A K y B I A A B E i I A K h S g A A C C A A k I B A I i A E G C M g M J j K k N R q C G S C k w B E o q Y 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 A A A A = =
Topological Polar Surface Area	38.4
Monoisotopic Mass	142.045
Exact Mass	142.045
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	9
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+	0.9884
Human Intestinal Absorption	HIA+	1.0000
Caco-2 Permeability	Caco2+	0.6523
P-glycoprotein Substrate	Non-substrate	0.5760
P-glycoprotein Inhibitor	Non-inhibitor	0.8478
P-glycoprotein Inhibitor	Non-inhibitor	0.9717
Renal Organic Cation Transporter	Non-inhibitor	0.7670
Distribution
Subcellular localization	Lysosome	0.5093
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8002
CYP450 2D6 Substrate	Non-substrate	0.8481
CYP450 3A4 Substrate	Non-substrate	0.7399
CYP450 1A2 Inhibitor	Inhibitor	0.5832
CYP450 2C9 Inhibitor	Non-inhibitor	0.7110
CYP450 2D6 Inhibitor	Non-inhibitor	0.8748
CYP450 2C19 Inhibitor	Inhibitor	0.5455
CYP450 3A4 Inhibitor	Non-inhibitor	0.9674
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.5373
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.7014
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9180
AMES Toxicity	Non AMES toxic	0.8800
Carcinogens	Non-carcinogens	0.5878
Fish Toxicity	Low FHMT	0.6129
Tetrahymena Pyriformis Toxicity	High TPT	0.6531
Honey Bee Toxicity	High HBT	0.7329
Biodegradation	Not ready biodegradable	0.8200
Acute Oral Toxicity	III	0.6456
Carcinogenicity (Three-class)	Danger	0.4149

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.3269	LogS
Caco-2 Permeability	1.4894	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.3208	LD50, mol/kg
Fish Toxicity	2.2816	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.0921	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Heteroaromatic compounds
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Heteroaromatic compounds
Alternative Parents	Dialkylthioethers Sulfenyl compounds Organooxygen compounds Hydrocarbon derivatives Oxacyclic compounds
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Heteroaromatic compound - Furan - Oxacycle - Dialkylthioether - Sulfenyl compound - Thioether - Organic oxygen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as heteroaromatic compounds. These are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.