Metabolite Zileuton sulfoxide
- Name
- Zileuton sulfoxide
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 252.29
Monoisotopic: 252.05686295 - Chemical Formula
- C11H12N2O3S
- InChI Key
- KWEAXQJUQDQMNY-UHFFFAOYSA-N
- InChI
- InChI=1S/C11H12N2O3S/c1-7(13(15)11(12)14)10-6-8-4-2-3-5-9(8)17(10)16/h2-7,15H,1H3,(H2,12,14)
- IUPAC Name
- 2-{1-[hydroxy(C-hydroxycarbonimidoyl)amino]ethyl}-1lambda4-benzothiophen-1-one
- SMILES
- CC(N(O)C(O)=N)C1=CC2=CC=CC=C2S1=O
- Reactions
- Zileuton Zileuton sulfoxide
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 159.283267 predictedDarkChem Lite v0.1.0 [M-H]- 160.132867 predictedDarkChem Lite v0.1.0 [M-H]- 145.46959 predictedDeepCCS 1.0 (2019) [M+H]+ 161.227867 predictedDarkChem Lite v0.1.0 [M+H]+ 160.708367 predictedDarkChem Lite v0.1.0 [M+H]+ 147.82759 predictedDeepCCS 1.0 (2019) [M+Na]+ 160.680367 predictedDarkChem Lite v0.1.0 [M+Na]+ 160.247967 predictedDarkChem Lite v0.1.0 [M+Na]+ 154.33922 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0013969
- ChemSpider
- 32814817
- ChEBI
- 173785
- Predicted Properties
Property Value Source Water Solubility 4.44 mg/mL ALOGPS logP 0.25 ALOGPS logP -0.33 Chemaxon logS -1.8 ALOGPS pKa (Strongest Acidic) 3.89 Chemaxon pKa (Strongest Basic) 6.14 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 84.62 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 78 m3·mol-1 Chemaxon Polarizability 24.74 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon