ChemFOnt: Showing chemical card for Sulfinpyrazone sulfide (CFc000041370)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:43:21 UTC

Chemfont ID

CFc000041370

Molecule Identification

Common Name

Sulfinpyrazone sulfide

Definition

737

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Sulphinpyrazone sulphide	Generator
1,2-Diphenyl-4-(2-(phenylthio)ethyl)-3,5-pyrazolidinedione	HMDB

Chemical Formula

C₂₃H₂₀N₂O₂S

Average Molecular Weight

388.482

Monoisotopic Molecular Weight

388.124548584

IUPAC Name

1,2-diphenyl-4-[2-(phenylsulfanyl)ethyl]pyrazolidine-3,5-dione

Traditional Name

1,2-diphenyl-4-[2-(phenylsulfanyl)ethyl]pyrazolidine-3,5-dione

CAS Registry Number

3736-92-3

SMILES

O=C1C(CCSC2=CC=CC=C2)C(=O)N(N1C1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C23H20N2O2S/c26-22-21(16-17-28-20-14-8-3-9-15-20)23(27)25(19-12-6-2-7-13-19)24(22)18-10-4-1-5-11-18/h1-15,21H,16-17H2

InChI Key

PLGXGMUJUXKCDD-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
Thiophenol ether
Alkylarylthioether
Monocyclic benzene moiety
Pyrazolidinone
Benzenoid
1,3-dicarbonyl compound
Pyrazolidine
Carboxylic acid hydrazide
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Sulfenyl compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060943)

Organ

Kidney (HMDB: HMDB0060943)
Liver (HMDB: HMDB0060943)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060943)

Cellular substructure

Cytoplasm (HMDB: HMDB0060943)
Membrane (HMDB: HMDB0060943)

Source

Endogenous

Endogenous (HMDB: HMDB0060943)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0016 g/L	ALOGPS
logP	3.97	ALOGPS
logP	4.83	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	3.73	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	40.62 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	112.09 m³·mol⁻¹	ChemAxon
Polarizability	42.19 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0060943

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

77327

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Sulfinpyrazone sulfide (CFc000041370)

MOL for CFc000041370 (Sulfinpyrazone sulfide)

3D MOL for CFc000041370 (Sulfinpyrazone sulfide)

3D SDF for CFc000041370 (Sulfinpyrazone sulfide)

3D-SDF for CFc000041370 (Sulfinpyrazone sulfide)

PDB for CFc000041370 (Sulfinpyrazone sulfide)

3D PDB for CFc000041370 (Sulfinpyrazone sulfide)

SMILES for CFc000041370 (Sulfinpyrazone sulfide)

INCHI for CFc000041370 (Sulfinpyrazone sulfide)

Structure for CFc000041370 (Sulfinpyrazone sulfide)

3D Structure for CFc000041370 (Sulfinpyrazone sulfide)