CHLOROMETHYL BUTANETHIOLSULFONATE

Mainterm	CHLOROMETHYL BUTANETHIOLSULFONATE
CAS Reg.No.(or other ID)	16008-31-4
Regnum	176.300

From www.fda.gov

2D Structure
CID	71586998
IUPAC Name	1-(chloromethylsulfanylsulfonyl)butane
InChI	InChI=1S/C5H11ClO2S2/c1-2-3-4-10(7,8)9-5-6/h2-5H2,1H3
InChI Key	QXLZSNUTPJQQHW-UHFFFAOYSA-N
Canonical SMILES	CCCCS(=O)(=O)SCCl
Molecular Formula	C5H11ClO2S2
Wikipedia	chloromethyl butanethiolsulfonate

From Pubchem

Property Name	Property Value
Molecular Weight	202.711
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Complexity	159.0
CACTVS Substructure Key Fingerprint	A A A D c c B g M A B k 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 Y A A A A A C A C E Q E C C A A A A A A I A A A A A A H 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 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 A A A A A A = =
Topological Polar Surface Area	67.8
Monoisotopic Mass	201.989
Exact Mass	201.989
XLogP3	None
XLogP3-AA	2.0
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	10
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+	0.9608
Human Intestinal Absorption	HIA+	1.0000
Caco-2 Permeability	Caco2-	0.5586
P-glycoprotein Substrate	Non-substrate	0.7873
P-glycoprotein Inhibitor	Non-inhibitor	0.8294
P-glycoprotein Inhibitor	Non-inhibitor	0.9831
Renal Organic Cation Transporter	Non-inhibitor	0.8966
Distribution
Subcellular localization	Mitochondria	0.4007
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7346
CYP450 2D6 Substrate	Non-substrate	0.8147
CYP450 3A4 Substrate	Non-substrate	0.5893
CYP450 1A2 Inhibitor	Non-inhibitor	0.7069
CYP450 2C9 Inhibitor	Non-inhibitor	0.7126
CYP450 2D6 Inhibitor	Non-inhibitor	0.8796
CYP450 2C19 Inhibitor	Non-inhibitor	0.6394
CYP450 3A4 Inhibitor	Non-inhibitor	0.9005
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7649
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.5256
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8273
AMES Toxicity	Non AMES toxic	0.5845
Carcinogens	Carcinogens	0.7152
Fish Toxicity	High FHMT	0.8912
Tetrahymena Pyriformis Toxicity	High TPT	0.9904
Honey Bee Toxicity	High HBT	0.7590
Biodegradation	Ready biodegradable	0.8176
Acute Oral Toxicity	II	0.4296
Carcinogenicity (Three-class)	Non-required	0.6278

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.0901	LogS
Caco-2 Permeability	0.8535	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.8152	LD50, mol/kg
Fish Toxicity	1.6709	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.3411	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organosulfur compounds
Class	Sulfonyls
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Sulfonyls
Alternative Parents	Organic oxides Hydrocarbon derivatives Alkyl chlorides Organochlorides
Molecular Framework	Aliphatic acyclic compounds
Substituents	Sulfonyl - Sulfenyl compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organochloride - Organohalogen compound - Alkyl halide - Alkyl chloride - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as sulfonyls. These are compounds containing the sulfonyl group, with the general structure RS(=O)2R' ( R,R' must not be H).