ChemFOnt: Showing chemical card for [2-(3,4-dihydro-2H-1,4-thiazin-5-yl)-2-oxoethoxy]sulfonic acid (CFc000161560)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:50:56 UTC

Chemfont ID

CFc000161560

Molecule Identification

Common Name

[2-(3,4-dihydro-2H-1,4-thiazin-5-yl)-2-oxoethoxy]sulfonic acid

Definition

[2-(3,4-dihydro-2H-1,4-thiazin-5-yl)-2-oxoethoxy]sulfonic acid belongs to the class of organic compounds known as 1,4-thiazines. These are organic compounds containing 1,4-thiazine, a six-member ring with a nitrogen and a sulfur atoms in ring positions 1 and 4 respectively, as well as two double bonds. Based on a literature review very few articles have been published on [2-(3,4-dihydro-2H-1,4-thiazin-5-yl)-2-oxoethoxy]sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[2-(3,4-Dihydro-2H-1,4-thiazin-5-yl)-2-oxoethoxy]sulfonate	Generator
[2-(3,4-Dihydro-2H-1,4-thiazin-5-yl)-2-oxoethoxy]sulphonate	Generator
[2-(3,4-Dihydro-2H-1,4-thiazin-5-yl)-2-oxoethoxy]sulphonic acid	Generator

Chemical Formula

C₆H₉NO₅S₂

Average Molecular Weight

239.26

Monoisotopic Molecular Weight

238.992214742

IUPAC Name

[2-(3,4-dihydro-2H-1,4-thiazin-5-yl)-2-oxoethoxy]sulfonic acid

Traditional Name

2-(5,6-dihydro-4H-1,4-thiazin-3-yl)-2-oxoethoxysulfonic acid

CAS Registry Number

Not Available

SMILES

OS(=O)(=O)OCC(=O)C1=CSCCN1

InChI Identifier

InChI=1S/C6H9NO5S2/c8-6(3-12-14(9,10)11)5-4-13-2-1-7-5/h4,7H,1-3H2,(H,9,10,11)

InChI Key

BZZSJAPPEXOQLA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,4-thiazines. These are organic compounds containing 1,4-thiazine, a six-member ring with a nitrogen and a sulfur atoms in ring positions 1 and 4 respectively, as well as two double bonds.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Thiazines

Sub Class

1,4-thiazines

Direct Parent

1,4-thiazines

Alternative Parents

Substituents

Vinylogous thioester
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Para-thiazine
Organic sulfuric acid or derivatives
Alpha-aminoketone
Thioenolether
Ketone
Azacycle
Secondary amine
Enamine
Secondary aliphatic amine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	4.56 g/L	ALOGPS
logP	-1.4	ALOGPS
logP	-2	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	-1.8	ChemAxon
pKa (Strongest Basic)	2.36	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	92.7 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	52.02 m³·mol⁻¹	ChemAxon
Polarizability	21.07 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0181152

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for [2-(3,4-dihydro-2H-1,4-thiazin-5-yl)-2-oxoethoxy]sulfonic acid (CFc000161560)

MOL for CFc000161560 ([2-(3,4-dihydro-2H-1,4-thiazin-5-yl)-2-oxoethoxy]sulfonic acid)

3D MOL for CFc000161560 ([2-(3,4-dihydro-2H-1,4-thiazin-5-yl)-2-oxoethoxy]sulfonic acid)

3D SDF for CFc000161560 ([2-(3,4-dihydro-2H-1,4-thiazin-5-yl)-2-oxoethoxy]sulfonic acid)

3D-SDF for CFc000161560 ([2-(3,4-dihydro-2H-1,4-thiazin-5-yl)-2-oxoethoxy]sulfonic acid)

PDB for CFc000161560 ([2-(3,4-dihydro-2H-1,4-thiazin-5-yl)-2-oxoethoxy]sulfonic acid)

3D PDB for CFc000161560 ([2-(3,4-dihydro-2H-1,4-thiazin-5-yl)-2-oxoethoxy]sulfonic acid)

SMILES for CFc000161560 ([2-(3,4-dihydro-2H-1,4-thiazin-5-yl)-2-oxoethoxy]sulfonic acid)

INCHI for CFc000161560 ([2-(3,4-dihydro-2H-1,4-thiazin-5-yl)-2-oxoethoxy]sulfonic acid)

Structure for CFc000161560 ([2-(3,4-dihydro-2H-1,4-thiazin-5-yl)-2-oxoethoxy]sulfonic acid)

3D Structure for CFc000161560 ([2-(3,4-dihydro-2H-1,4-thiazin-5-yl)-2-oxoethoxy]sulfonic acid)