Metabolite Flupentixol sulfoxide

Name
Flupentixol sulfoxide
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 450.52
Monoisotopic: 450.158883716
Chemical Formula
C23H25F3N2O2S
InChI Key
ORRGMCAGRRAHMT-DVZOWYKESA-N
InChI
InChI=1S/C23H25F3N2O2S/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)31(22)30)5-3-9-27-10-12-28(13-11-27)14-15-29/h1-2,4-8,16,29H,3,9-15H2/b18-5-
IUPAC Name
(9Z)-9-{3-[4-(2-hydroxyethyl)piperazin-1-yl]propylidene}-2-(trifluoromethyl)-9H-10lambda4-thioxanthen-10-one
SMILES
[H]\C(CCN1CCN(CCO)CC1)=C1/C2=CC=CC=C2S(=O)C2=C1C=C(C=C2)C(F)(F)F
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0002900000-2ae00e28f7218a881a30
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f6t-0001900000-76ed06b8b1a0e4f4ebc8
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0009400000-137e18fa959e4d961dec
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0002900000-592d6833530c53fe2497
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-3127900000-5abf399d673612d7bbad
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a5c-5429700000-237448709e95666c65ef
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-196.84
predicted
DeepCCS 1.0 (2019)
[M+H]+199.198
predicted
DeepCCS 1.0 (2019)
[M+Na]+206.06706
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
logP3.12Chemaxon
pKa (Strongest Acidic)15.59Chemaxon
pKa (Strongest Basic)7.95Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area43.78 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity129.54 m3·mol-1Chemaxon
Polarizability44.88 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon