ChemFOnt: Showing chemical card for N-{4-methyl-5-oxo-4H,5H-[1,2]dithiolo[4,3-b]pyrrol-6-yl}-2-(sulfooxy)ethanimidic acid (CFc000152405)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:36:10 UTC

Chemfont ID

CFc000152405

Molecule Identification

Common Name

N-{4-methyl-5-oxo-4H,5H-[1,2]dithiolo[4,3-b]pyrrol-6-yl}-2-(sulfooxy)ethanimidic acid

Definition

N-{4-methyl-5-oxo-4H,5H-[1,2]dithiolo[4,3-b]pyrrol-6-yl}-2-(sulfooxy)ethanimidic acid belongs to the class of organic compounds known as sulfuric acid monoesters. These are organic compounds containing the sulfuric acid monoester functional group, with the generic structure ROS(O)(=O)=O, (R=organyl group). Based on a literature review very few articles have been published on N-{4-methyl-5-oxo-4H,5H-[1,2]dithiolo[4,3-b]pyrrol-6-yl}-2-(sulfooxy)ethanimidic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-{4-methyl-5-oxo-4H,5H-[1,2]dithiolo[4,3-b]pyrrol-6-yl}-2-(sulfooxy)ethanimidate	Generator
N-{4-methyl-5-oxo-4H,5H-[1,2]dithiolo[4,3-b]pyrrol-6-yl}-2-(sulphooxy)ethanimidate	Generator
N-{4-methyl-5-oxo-4H,5H-[1,2]dithiolo[4,3-b]pyrrol-6-yl}-2-(sulphooxy)ethanimidic acid	Generator

Chemical Formula

C₈H₈N₂O₆S₃

Average Molecular Weight

324.34

Monoisotopic Molecular Weight

323.954449508

IUPAC Name

N-{4-methyl-5-oxo-4H,5H-[1,2]dithiolo[4,3-b]pyrrol-6-yl}-2-(sulfooxy)ethanimidic acid

Traditional Name

N-{4-methyl-5-oxo-[1,2]dithiolo[4,3-b]pyrrol-6-yl}-2-(sulfooxy)ethanimidic acid

CAS Registry Number

Not Available

SMILES

CN1C(=O)C(N=C(O)COS(O)(=O)=O)=C2SSC=C12

InChI Identifier

InChI=1S/C8H8N2O6S3/c1-10-4-3-17-18-7(4)6(8(10)12)9-5(11)2-16-19(13,14)15/h3H,2H2,1H3,(H,9,11)(H,13,14,15)

InChI Key

STRGVOMNPOZHEX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sulfuric acid monoesters. These are organic compounds containing the sulfuric acid monoester functional group, with the generic structure ROS(O)(=O)=O, (R=organyl group).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic sulfuric acids and derivatives

Sub Class

Sulfuric acid esters

Direct Parent

Sulfuric acid monoesters

Alternative Parents

Substituents

Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Substituted pyrrole
N-methylpyrrole
Heteroaromatic compound
Dithiole
1,2-dithiole
Pyrrole
Lactam
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.64 g/L	ALOGPS
logP	-1.1	ALOGPS
logP	-2.3	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	-2.1	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	116.5 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	72.56 m³·mol⁻¹	ChemAxon
Polarizability	28.57 Å³	ChemAxon
Number of Rings	2	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

HMDB0171997

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 N-{4-methyl-5-oxo-4H,5H-[1,2]dithiolo[4,3-b]pyrrol-6-yl}-2-(sulfooxy)ethanimidic acid (CFc000152405)

MOL for CFc000152405 (N-{4-methyl-5-oxo-4H,5H-[1,2]dithiolo[4,3-b]pyrrol-6-yl}-2-(sulfooxy)ethanimidic acid)

3D MOL for CFc000152405 (N-{4-methyl-5-oxo-4H,5H-[1,2]dithiolo[4,3-b]pyrrol-6-yl}-2-(sulfooxy)ethanimidic acid)

3D SDF for CFc000152405 (N-{4-methyl-5-oxo-4H,5H-[1,2]dithiolo[4,3-b]pyrrol-6-yl}-2-(sulfooxy)ethanimidic acid)

3D-SDF for CFc000152405 (N-{4-methyl-5-oxo-4H,5H-[1,2]dithiolo[4,3-b]pyrrol-6-yl}-2-(sulfooxy)ethanimidic acid)

PDB for CFc000152405 (N-{4-methyl-5-oxo-4H,5H-[1,2]dithiolo[4,3-b]pyrrol-6-yl}-2-(sulfooxy)ethanimidic acid)

3D PDB for CFc000152405 (N-{4-methyl-5-oxo-4H,5H-[1,2]dithiolo[4,3-b]pyrrol-6-yl}-2-(sulfooxy)ethanimidic acid)

SMILES for CFc000152405 (N-{4-methyl-5-oxo-4H,5H-[1,2]dithiolo[4,3-b]pyrrol-6-yl}-2-(sulfooxy)ethanimidic acid)

INCHI for CFc000152405 (N-{4-methyl-5-oxo-4H,5H-[1,2]dithiolo[4,3-b]pyrrol-6-yl}-2-(sulfooxy)ethanimidic acid)

Structure for CFc000152405 (N-{4-methyl-5-oxo-4H,5H-[1,2]dithiolo[4,3-b]pyrrol-6-yl}-2-(sulfooxy)ethanimidic acid)

3D Structure for CFc000152405 (N-{4-methyl-5-oxo-4H,5H-[1,2]dithiolo[4,3-b]pyrrol-6-yl}-2-(sulfooxy)ethanimidic acid)