3,3,4,4-TETRACHLOROTETRAHYDROTHIOPHENE 1,1-DIOXIDE

Mainterm	3,3,4,4-TETRACHLOROTETRAHYDROTHIOPHENE 1,1-DIOXIDE
CAS Reg.No.(or other ID)	3737-41-5
Regnum	176.300

From www.fda.gov

2D Structure
CID	77328
IUPAC Name	3,3,4,4-tetrachlorothiolane 1,1-dioxide
InChI	InChI=1S/C4H4Cl4O2S/c5-3(6)1-11(9,10)2-4(3,7)8/h1-2H2
InChI Key	GCAXGCSCRRVVLF-UHFFFAOYSA-N
Canonical SMILES	C1C(C(CS1(=O)=O)(Cl)Cl)(Cl)Cl
Molecular Formula	C4H4Cl4O2S
Wikipedia	3,3,4,4-tetrachlorotetrahydrothiophene 1,1-dioxide

From Pubchem

Property Name	Property Value
Molecular Weight	257.934
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Complexity	240.0
CACTVS Substructure Key Fingerprint	A A A D c Y B g M A B H 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 Y A A A A A C A K E Q I C A A A A A A A o A A A A A A H B A A A A A A B A A A E A A A g 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	42.5
Monoisotopic Mass	255.869
Exact Mass	257.866
XLogP3	None
XLogP3-AA	1.7
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	11
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+	0.9694
Human Intestinal Absorption	HIA+	0.9862
Caco-2 Permeability	Caco2-	0.5558
P-glycoprotein Substrate	Non-substrate	0.7573
P-glycoprotein Inhibitor	Non-inhibitor	0.7536
P-glycoprotein Inhibitor	Non-inhibitor	1.0000
Renal Organic Cation Transporter	Non-inhibitor	0.8278
Distribution
Subcellular localization	Mitochondria	0.5145
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7734
CYP450 2D6 Substrate	Non-substrate	0.8073
CYP450 3A4 Substrate	Non-substrate	0.5723
CYP450 1A2 Inhibitor	Non-inhibitor	0.6390
CYP450 2C9 Inhibitor	Non-inhibitor	0.6482
CYP450 2D6 Inhibitor	Non-inhibitor	0.8849
CYP450 2C19 Inhibitor	Non-inhibitor	0.5325
CYP450 3A4 Inhibitor	Non-inhibitor	0.8592
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7306
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.7491
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8569
AMES Toxicity	Non AMES toxic	0.7495
Carcinogens	Non-carcinogens	0.5661
Fish Toxicity	Low FHMT	0.8138
Tetrahymena Pyriformis Toxicity	High TPT	0.6872
Honey Bee Toxicity	High HBT	0.6666
Biodegradation	Not ready biodegradable	0.9719
Acute Oral Toxicity	II	0.7286
Carcinogenicity (Three-class)	Non-required	0.6493

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.4249	LogS
Caco-2 Permeability	0.8576	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.6249	LD50, mol/kg
Fish Toxicity	2.0974	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.1049	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Thiolanes
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Thiolanes
Alternative Parents	Organic oxides Hydrocarbon derivatives Alkyl chlorides Organochlorides
Molecular Framework	Aliphatic heteromonocyclic compounds
Substituents	Thiolane - Sulfone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organochloride - Organohalogen compound - Alkyl halide - Alkyl chloride - Aliphatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as thiolanes. These are organic compounds containing thiolane, a five-member saturated ring containing four carbon atoms and a sulfur atom.