ContaminantDB: 3-benzo(b)thien-2-yl-5,6-dihydro-1,4,2-oxathiazine,4-oxide

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

Record Information

Version

1.0

Creation Date

2016-06-03 10:59:37 UTC

Update Date

2026-03-26 23:26:59 UTC

Accession Number

CHEM043510

Identification

Common Name

3-benzo(b)thien-2-yl-5,6-dihydro-1,4,2-oxathiazine,4-oxide

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₁H₉NO₂S₂

Average Molecular Mass

251.320 g/mol

Monoisotopic Mass

251.007 g/mol

CAS Registry Number

163269-30-5

IUPAC Name

3-(1-benzothiophen-2-yl)-5,6-dihydro-1,4lambda4,2-oxathiazin-4-one

Traditional Name

3-(1-benzothiophen-2-yl)-5,6-dihydro-1,4lambda4,2-oxathiazin-4-one

SMILES

O=S1CCON=C1C1=CC2=CC=CC=C2S1

InChI Identifier

InChI=1S/C11H9NO2S2/c13-16-6-5-14-12-11(16)10-7-8-3-1-2-4-9(8)15-10/h1-4,7H,5-6H2

InChI Key

NRAYWXLNSHEHQO-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 1-benzothiophenes. These are aromatic heterocyclic compound containing the Benzo[b]thiophene ring system.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzothiophenes

Sub Class

1-benzothiophenes

Direct Parent

1-benzothiophenes

Alternative Parents

Substituents

1-benzothiophene
2,3,5-trisubstituted thiophene
Benzenoid
Thiophene
Heteroaromatic compound
Sulfoxide
Oxacycle
Azacycle
Sulfinyl compound
Hydrocarbon derivative
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Organopnictogen compound
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	0.042 g/L	ALOGPS
logP	2.15	ALOGPS
logP	2.04	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Basic)	1.03	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	38.66 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	65.52 m³·mol⁻¹	ChemAxon
Polarizability	25.11 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	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	splash10-0udi-0090000000-5859832ac2877cc0dc39	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9000000000-a5f0112006a6d132f134	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fba-5960000000-15a89e626dbe2c24abfd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-1090000000-5901dca7fc57d55619e1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0900000000-fcf3ff474ee3e52f22c5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-8913b262d24ee09ad540	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

12040175

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

3-benzo(b)thien-2-yl-5,6-dihydro-1,4,2-oxathiazine,4-oxide (CHEM043510)

Structure for CHEM043510: 3-benzo(b)thien-2-yl-5,6-dihydro-1,4,2-oxathiazine,4-oxide