ContaminantDB: 6-CHLORO-2-(6-CHLORO-4-METHYL-3-OXO-BENZOTHIOPHEN-2-YLIDENE)-4-METHYL-BENZOTHIOPHEN-3-ONE

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

Record Information

Version

1.0

Creation Date

2016-06-03 11:49:33 UTC

Update Date

2016-11-09 01:23:04 UTC

Accession Number

CHEM044162

Identification

Common Name

6-CHLORO-2-(6-CHLORO-4-METHYL-3-OXO-BENZOTHIOPHEN-2-YLIDENE)-4-METHYL-BENZOTHIOPHEN-3-ONE

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

C₁₈H₁₀Cl₂O₂S₂

Average Molecular Mass

393.300 g/mol

Monoisotopic Mass

391.950 g/mol

CAS Registry Number

2379-74-0

IUPAC Name

6-chloro-2-(6-chloro-4-methyl-3-oxo-2,3-dihydro-1-benzothiophen-2-ylidene)-4-methyl-2,3-dihydro-1-benzothiophen-3-one

Traditional Name

6-chloro-2-(6-chloro-4-methyl-3-oxo-1-benzothiophen-2-ylidene)-4-methyl-1-benzothiophen-3-one

SMILES

CC1=CC(Cl)=CC2=C1C(=O)C(S2)=C1SC2=C(C1=O)C(C)=CC(Cl)=C2

InChI Identifier

InChI=1S/C18H10Cl2O2S2/c1-7-3-9(19)5-11-13(7)15(21)17(23-11)18-16(22)14-8(2)4-10(20)6-12(14)24-18/h3-6H,1-2H3

InChI Key

NDDLLTAIKYHPOD-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group.

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Thioethers

Sub Class

Aryl thioethers

Direct Parent

Aryl thioethers

Alternative Parents

Substituents

Aryl thioether
Aryl ketone
Aryl chloride
Aryl halide
Vinylogous thioester
Benzenoid
Ketone
Thioenolether
Organoheterocyclic compound
Organic oxygen compound
Organooxygen compound
Organochloride
Organohalogen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	0.00099 g/L	ALOGPS
logP	5.35	ALOGPS
logP	5.28	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Basic)	-7.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	34.14 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	105.16 m³·mol⁻¹	ChemAxon
Polarizability	39.86 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0009000000-6e3a5296e21eaac6e478	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4l-0928000000-6ef418ecc2c37cd04e2d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-1902000000-9a7d61548eec0b68e638	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0009000000-08c083315353d7c8aad7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0209000000-1b63fb3c16aeed5cd9c2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0f79-0491000000-24c9825ca7e4a73e87bd	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

16926

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

6-CHLORO-2-(6-CHLORO-4-METHYL-3-OXO-BENZOTHIOPHEN-2-YLIDENE)-4-METHYL-BENZOTHIOPHEN-3-ONE (CHEM044162)

Structure for CHEM044162: 6-CHLORO-2-(6-CHLORO-4-METHYL-3-OXO-BENZOTHIOPHEN-2-YLIDENE)-4-METHYL-BENZOTHIOPHEN-3-ONE