Metabolite Thioridazine 2-sulfoxide
- Name
- Thioridazine 2-sulfoxide
- Description
- Not Available
- Structure
Structure for Thioridazine 2-sulfoxide
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 386.574
Monoisotopic: 386.148654844 - Chemical Formula
- C21H26N2OS2
- InChI Key
- SLVMESMUVMCQIY-UHFFFAOYSA-N
- InChI
- InChI=1S/C21H26N2OS2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(26(2)24)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3
- IUPAC Name
- 2-methanesulfinyl-10-[2-(1-methylpiperidin-2-yl)ethyl]-10H-phenothiazine
- SMILES
- [H]C1=C([H])C([H])=C2N(C3=C(SC2=C1[H])C([H])=C([H])C(=C3[H])S(=O)C([H])([H])[H])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]- 203.9741622 predictedDarkChem Lite v0.1.0 [M-H]- 180.84587 predictedDeepCCS 1.0 (2019) [M-H]- 203.9741622 predictedDarkChem Lite v0.1.0 [M-H]- 180.84587 predictedDeepCCS 1.0 (2019) [M+H]+ 203.7335622 predictedDarkChem Lite v0.1.0 [M+H]+ 183.20386 predictedDeepCCS 1.0 (2019) [M+H]+ 203.7335622 predictedDarkChem Lite v0.1.0 [M+H]+ 183.20386 predictedDeepCCS 1.0 (2019) [M+Na]+ 203.7788622 predictedDarkChem Lite v0.1.0 [M+Na]+ 189.29701 predictedDeepCCS 1.0 (2019) [M+Na]+ 203.7788622 predictedDarkChem Lite v0.1.0 [M+Na]+ 189.29701 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0015068
- KEGG Compound
- C07143
- ChemSpider
- 3936
- BindingDB
- 50131440
- ChEBI
- 6780
- ChEMBL
- CHEMBL1088
- PharmGKB
- PA450386
- Predicted Properties
Property Value Source Water Solubility 0.0767 mg/mL ALOGPS logP 3.83 ALOGPS logP 3.57 Chemaxon logS -3.7 ALOGPS pKa (Strongest Acidic) 15.86 Chemaxon pKa (Strongest Basic) 8.19 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 115.13 m3·mol-1 Chemaxon Polarizability 43.83 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