Sulfinpyrazone sulfide (CED0019492)

Record Information

Version

1.0

Creation Date

2016-05-25 18:43:36 UTC

Update Date

2026-08-21 23:44:43 UTC

SynCED ID

CED0019492

Secondary Accession Numbers

CHEM022633

Identification

Common Name

Sulfinpyrazone sulfide

Class

Small Molecule

Description

Sulfinpyrazone sulfide is an organic compound with the formula C23H20N2O2S and an average molecular weight of 388.48 g/mol. Sulfinpyrazone sulfide belongs to the aryl thioethers, a subclass of thioethers within the organic compounds. This organosulfur compound has been identified in one recorded source: indoor air, dust, and atmospheric transport. The recorded route of exposure for this substance is inhalation.

Contaminant Type

Not Available

Chemical 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 Mass

388.482 g/mol

Monoisotopic Mass

388.125 g/mol

CAS Registry Number

3736-92-3

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

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

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

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	0.0016 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-02u0-1892000000-da3a7de32f4bd0b270c3	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0329000000-cca97d4db20e0d0161e7	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03g0-1789000000-6ff09487d9ffaf4f263b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-6910000000-911625147703f0c18ff7	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-052r-0619000000-88cedd7ee3ae8f426437	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-1923000000-6f9d8534d24d1d828047	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4l-5910000000-3a1284727e0c77bc31c8	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0009000000-c853dbf9b689f8b1ed1c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0198000000-64a2b064e7626a6c7783	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-2911000000-777277bdee13fc59c183	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0019000000-5f993f0996ec7029043c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-0911000000-5162113b92aac497ed53	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-2900000000-33b38e348e1ab882a7d6	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
237.0 Log mg/kg [130:420]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000019	Indoor air?Indoor air can be a significant reservoir for synthetic chemical contaminants, which often originate from various sources within enclosed environments.	Air, dust & atmospheric transport	Not Available

Pathways

0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	fMet-Leu-Phe receptor	P21462	Humans	Predicted (SEA)	Prediction Confidence Score 0.321 Applicability Domain 0.568 Statistical Significance 0.0016 Supporting Reference Compounds 42 E-value 12.2223
Click to view 3D structure	Nicotinate phosphoribosyltransferase	Q6XQN6	Humans	Predicted (SEA)	Prediction Confidence Score 0.32 Applicability Domain 0.568 Statistical Significance 3.00e-04 Supporting Reference Compounds 12 E-value 2.33548
Click to view 3D structure	UDP-N-acetylenolpyruvoylglucosamine reductase	P08373	Escherichia coli (strain K12)	Predicted (SEA)	Prediction Confidence Score 0.317 Applicability Domain 0.444 Statistical Significance 2.00e-05 Supporting Reference Compounds 3 E-value 0.155698
Click to view 3D structure	UDP-N-acetylenolpyruvoylglucosamine reductase	P61431	Staphylococcus aureus	Predicted (SEA)	Prediction Confidence Score 0.283 Applicability Domain 0.444 Statistical Significance 2.00e-05 Supporting Reference Compounds 3 E-value 0.155698
Click to view 3D structure	Prostaglandin G/H synthase 1	P23219	Humans	Predicted (SEA)	Prediction Confidence Score 0.255 Applicability Domain 0.568 Statistical Significance 0.045 Supporting Reference Compounds 136 E-value 350.399
Click to view 3D structure	L,D-transpeptidase 2	I6Y9J2	Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)	Predicted (SEA)	Prediction Confidence Score 0.25 Applicability Domain 0.25 Low confidence Statistical Significance 0.001 Supporting Reference Compounds 1 E-value 7.86277
Click to view 3D structure	Sulfhydryl oxidase 1	O00391	Humans	Predicted (SEA)	Prediction Confidence Score 0.25 Applicability Domain 0.25 Low confidence Statistical Significance 0.001 Supporting Reference Compounds 1 E-value 7.86277
Click to view 3D structure	YTH domain-containing family protein 1	Q9BYJ9	Humans	Predicted (SEA)	Prediction Confidence Score 0.25 Applicability Domain 0.25 Low confidence Statistical Significance 0.001 Supporting Reference Compounds 1 E-value 7.86277
Click to view 3D structure	Purine nucleoside phosphorylase	Q2HXR2	Toxoplasma gondii	Predicted (SEA)	Prediction Confidence Score 0.237 Applicability Domain 0.237 Low confidence Statistical Significance 0.0021 Supporting Reference Compounds 1 E-value 16.4262
Click to view 3D structure	Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase	Q9BHT9	Plasmodium berghei	Predicted (SEA)	Prediction Confidence Score 0.237 Applicability Domain 0.256 Low confidence Statistical Significance 0.0368 Supporting Reference Compounds 105 E-value 286.329
Click to view 3D structure	5-hydroxytryptamine receptor 7	P34969	Humans	Predicted (SEA)	Prediction Confidence Score 0.229 Applicability Domain 0.242 Low confidence Statistical Significance 0.3524 Supporting Reference Compounds 565 E-value 2743.17
Click to view 3D structure	Potassium channel subfamily K member 2	Q920B6	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.229 Applicability Domain 0.229 Low confidence Statistical Significance 0.0019 Supporting Reference Compounds 1 E-value 14.9471
Click to view 3D structure	Mannose-6-phosphate isomerase	P34949	Humans	Predicted (SEA)	Prediction Confidence Score 0.229 Applicability Domain 0.25 Low confidence Statistical Significance 0.0112 Supporting Reference Compounds 53 E-value 86.9576
Click to view 3D structure	Phosphoethanolamine/phosphocholine phosphatase	Q8TCT1	Humans	Predicted (SEA)	Prediction Confidence Score 0.229 Applicability Domain 0.25 Low confidence Statistical Significance 0.0051 Supporting Reference Compounds 24 E-value 39.8588
Click to view 3D structure	Streptokinase A	P10520	Streptococcus pyogenes serotype M1	Predicted (SEA)	Prediction Confidence Score 0.227 Applicability Domain 0.25 Low confidence Statistical Significance 0.3053 Supporting Reference Compounds 425 E-value 2376.89
Click to view 3D structure	Pyruvate carboxylase	A0A0H3JRU9	Staphylococcus aureus (strain Mu50 / ATCC 700699)	Predicted (SEA)	Prediction Confidence Score 0.226 Applicability Domain 0.226 Low confidence Statistical Significance 0.0071 Supporting Reference Compounds 1 E-value 55.3508
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P19327	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.226 Applicability Domain 0.242 Low confidence Statistical Significance 0.3626 Supporting Reference Compounds 541 E-value 2822.5
Click to view 3D structure	Replicase polyprotein 1ab	P0DTD1	SARS-CoV-2	Predicted (SEA)	Prediction Confidence Score 0.225 Applicability Domain 0.25 Low confidence Statistical Significance 0.1531 Supporting Reference Compounds 215 E-value 1191.95
Click to view 3D structure	Hexokinase	Q38C41	Trypanosoma brucei	Predicted (SEA)	Prediction Confidence Score 0.224 Applicability Domain 0.25 Low confidence Statistical Significance 0.0078 Supporting Reference Compounds 17 E-value 61.0338
Click to view 3D structure	Aldehyde dehydrogenase 1A1	P51647	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.222 Applicability Domain 0.222 Low confidence Statistical Significance 7.30e-04 Supporting Reference Compounds 1 E-value 5.68299
Click to view 3D structure	Mu-type opioid receptor	P35372	Humans	Predicted (SEA)	Prediction Confidence Score 0.221 Applicability Domain 0.233 Low confidence Statistical Significance 0.4511 Supporting Reference Compounds 527 E-value 3512.01
Click to view 3D structure	D(2) dopamine receptor	P14416	Humans	Predicted (SEA)	Prediction Confidence Score 0.221 Applicability Domain 0.242 Low confidence Statistical Significance 0.6016 Supporting Reference Compounds 1103 E-value 4683.25
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	Prediction Confidence Score 0.221 Applicability Domain 0.242 Low confidence Statistical Significance 0.6093 Supporting Reference Compounds 955 E-value 4743.66
Click to view 3D structure	UDP-N-acetylglucosamine 1-carboxyvinyltransferase	P0A749	Escherichia coli (strain K12)	Predicted (SEA)	Prediction Confidence Score 0.219 Applicability Domain 0.294 Low confidence Statistical Significance 8.60e-04 Supporting Reference Compounds 2 E-value 6.69503
Click to view 3D structure	Cocaine esterase	O00748	Humans	Predicted (SEA)	Prediction Confidence Score 0.218 Applicability Domain 0.268 Low confidence Statistical Significance 0.0213 Supporting Reference Compounds 40 E-value 165.897