Metabolite Thioridazine 5-sulfoxide
- Name
- Thioridazine 5-sulfoxide
- Description
- Not Available
- Structure
Structure for Thioridazine 5-sulfoxide
- Synonyms
- Not Available
- UNII
- YI69B9MW63
- CAS number
- Not Available
- Weight
- Average: 386.57
Monoisotopic: 386.148655813 - Chemical Formula
- C21H26N2OS2
- InChI Key
- XLDFFVBQCMLXIE-UHFFFAOYSA-N
- InChI
- InChI=1S/C21H26N2OS2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)26(24)21-11-10-17(25-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3
- IUPAC Name
- 10-[2-(1-methylpiperidin-2-yl)ethyl]-2-(methylsulfanyl)-10H-5lambda4-phenothiazin-5-one
- SMILES
- [H]C1=C([H])C([H])=C2C(=C1[H])N(C1=C(C([H])=C([H])C(SC([H])([H])[H])=C1[H])S2=O)C([H])([H])C([H])([H])C1([H])N(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H]
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 187.08955 predictedDeepCCS 1.0 (2019) [M+H]+ 188.75938 predictedDeepCCS 1.0 (2019) [M+Na]+ 194.91623 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 22902
- ChEMBL
- CHEMBL3544852
- Predicted Properties
Property Value Source Water Solubility 0.124 mg/mL ALOGPS logP 3.45 ALOGPS logP 4.1 Chemaxon logS -3.5 ALOGPS pKa (Strongest Basic) 8.78 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 23.55 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 114.89 m3·mol-1 Chemaxon Polarizability 43.27 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon