ContaminantDB: 4-[4-(2-ethylhexyloxy)phenyl](1,4-thiazinane-1,1-dioxide)

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-06-03 12:42:04 UTC

Update Date

2016-11-09 01:23:15 UTC

Accession Number

CHEM044938

Identification

Common Name

4-[4-(2-ethylhexyloxy)phenyl](1,4-thiazinane-1,1-dioxide)

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Not Available

Chemical Formula

C₁₈H₂₉NO₃S

Average Molecular Mass

339.490 g/mol

Monoisotopic Mass

339.187 g/mol

CAS Registry Number

Not Available

IUPAC Name

4-{4-[(2-ethylhexyl)oxy]phenyl}-1lambda6-thiomorpholine-1,1-dione

Traditional Name

4-{4-[(2-ethylhexyl)oxy]phenyl}-1lambda6-thiomorpholine-1,1-dione

SMILES

CCCCC(CC)COC1=CC=C(C=C1)N1CCS(=O)(=O)CC1

InChI Identifier

InChI=1S/C18H29NO3S/c1-3-5-6-16(4-2)15-22-18-9-7-17(8-10-18)19-11-13-23(20,21)14-12-19/h7-10,16H,3-6,11-15H2,1-2H3

InChI Key

GLCCHYHDMZUWMD-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenylthiomorpholines. Phenylthiomorpholines are compounds containing a thiomorpholine ring conjugated to a phenyl group. Thiomorpholine a six-membered aliphatic ring containing one nitrogen atom and one sulfur atom at positions 1 and 4 respectively, and four carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Thiazinanes

Sub Class

Thiomorpholines

Direct Parent

Phenylthiomorpholines

Alternative Parents

Substituents

4-phenylthiomorpholine
Aminophenyl ether
Phenoxy compound
Phenol ether
Aniline or substituted anilines
Dialkylarylamine
Tertiary aliphatic/aromatic amine
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Sulfone
Tertiary amine
Ether
Azacycle
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.013 g/L	ALOGPS
logP	4.26	ALOGPS
logP	3.61	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Basic)	2.47	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	46.61 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	94.7 m³·mol⁻¹	ChemAxon
Polarizability	39.14 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-2429000000-4d9016efb4ca7c19dcbb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-08fu-8593000000-7f70035aaf38b7fed354	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0btc-9110000000-5133a3b8ec65f944968d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-002r-1039000000-e7ebbb8b2e702bcb19e5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01ya-1393000000-f3f4347e82f9142e2b9a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03dl-9000000000-66f7c70232135a0628fc	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

15332818

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

4-[4-(2-ethylhexyloxy)phenyl](1,4-thiazinane-1,1-dioxide) (CHEM044938)

Structure for CHEM044938: 4-[4-(2-ethylhexyloxy)phenyl](1,4-thiazinane-1,1-dioxide)