Metabolite Sulfinpyrazone sulfide
- Name
- Sulfinpyrazone sulfide
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- BH57G6G6BN
- CAS number
- Not Available
- Weight
- Average: 388.482
Monoisotopic: 388.124548584 - Chemical Formula
- C23H20N2O2S
- InChI Key
- PLGXGMUJUXKCDD-UHFFFAOYSA-N
- InChI
- 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
- IUPAC 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
- Reactions
- Sulfinpyrazone Sulfinpyrazone sulfide
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 196.2022749 predictedDarkChem Lite v0.1.0 [M-H]- 196.3424749 predictedDarkChem Lite v0.1.0 [M-H]- 193.2025 predictedDeepCCS 1.0 (2019) [M+H]+ 196.5016749 predictedDarkChem Lite v0.1.0 [M+H]+ 196.0782749 predictedDarkChem Lite v0.1.0 [M+H]+ 195.5605 predictedDeepCCS 1.0 (2019) [M+Na]+ 196.1333749 predictedDarkChem Lite v0.1.0 [M+Na]+ 196.1088749 predictedDarkChem Lite v0.1.0 [M+Na]+ 202.95984 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060943
- ChemSpider
- 69746
- ChEBI
- 143292
- ZINC
- ZINC000100004249
- Predicted Properties
Property Value Source Water Solubility 0.00156 mg/mL ALOGPS logP 3.97 ALOGPS logP 4.83 Chemaxon logS -5.4 ALOGPS pKa (Strongest Acidic) 4.09 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 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon