ContaminantDB: 4H-Thieno[2,3-b]thiopyran-2-sulfonamide, 5,6-dihydro-6-methyl-4-oxo-

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

Record Information

Version

1.0

Creation Date

2016-06-03 10:33:07 UTC

Update Date

2016-11-09 01:22:51 UTC

Accession Number

CHEM043040

Identification

Common Name

4H-Thieno[2,3-b]thiopyran-2-sulfonamide, 5,6-dihydro-6-methyl-4-oxo-

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-Methyl-4-oxo-4H,5H,6H-thieno[2,3-b]thiopyran-2-sulphonamide	Generator

Chemical Formula

C₈H₉NO₃S₃

Average Molecular Mass

263.340 g/mol

Monoisotopic Mass

262.974 g/mol

CAS Registry Number

120279-88-1

IUPAC Name

6-methyl-4-oxo-4H,5H,6H-thieno[2,3-b]thiopyran-2-sulfonamide

Traditional Name

6-methyl-4-oxo-5H,6H-thieno[2,3-b]thiopyran-2-sulfonamide

SMILES

CC1CC(=O)C2=C(SC(=C2)S(N)(=O)=O)S1

InChI Identifier

InChI=1S/C8H9NO3S3/c1-4-2-6(10)5-3-7(15(9,11)12)14-8(5)13-4/h3-4H,2H2,1H3,(H2,9,11,12)

InChI Key

QMNAQPMXDMLOLD-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

2,3,5-trisubstituted thiophene
Aryl thioether
Aryl ketone
Aryl alkyl ketone
Alkylarylthioether
Organosulfonic acid amide
Thiopyran
Vinylogous thioester
Aminosulfonyl compound
Thiophene
Sulfonyl
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Heteroaromatic compound
Ketone
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
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	0.22 g/L	ALOGPS
logP	1.38	ALOGPS
logP	1.02	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	8.7	ChemAxon
pKa (Strongest Basic)	-7.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	77.23 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	59.46 m³·mol⁻¹	ChemAxon
Polarizability	24.94 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	splash10-03di-1090000000-a8accaead96fec2266cd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-2900000000-4598151facbfbfa7771a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9100000000-2993c2ad924bb932e65f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03fr-7390000000-447e211e3938c7a6b378	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-5910000000-5373d56b0e562ec1247d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004l-9000000000-0b269ff308f7ded60c42	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

10467945

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

4H-Thieno[2,3-b]thiopyran-2-sulfonamide, 5,6-dihydro-6-methyl-4-oxo- (CHEM043040)

Structure for CHEM043040: 4H-Thieno[2,3-b]thiopyran-2-sulfonamide, 5,6-dihydro-6-methyl-4-oxo-