1-Propanone, 2-methyl-1-[4-(methylthio)phenyl]-2-(4-morpholinyl)- (CHEM014783)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 04:35:56 UTC
Update Date2016-11-09 01:15:05 UTC
Accession NumberCHEM014783
Identification
Common Name1-Propanone, 2-methyl-1-[4-(methylthio)phenyl]-2-(4-morpholinyl)-
ClassSmall Molecule
Description
Contaminant Sources
  • HPV EPA Chemicals
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-Methyl-1-[4-(methylsulphanyl)phenyl]-2-(morpholin-4-yl)propan-1-oneHMDB
mTMP CPDHMDB
2-Methyl-4'-(methylthio)-2-morpholinopropiophenoneMeSH
Chemical FormulaC15H21NO2S
Average Molecular Mass279.400 g/mol
Monoisotopic Mass279.129 g/mol
CAS Registry Number71868-10-5
IUPAC Name2-methyl-1-[4-(methylsulfanyl)phenyl]-2-(morpholin-4-yl)propan-1-one
Traditional Name2-methyl-1-[4-(methylsulfanyl)phenyl]-2-(morpholin-4-yl)propan-1-one
SMILESCSC1=CC=C(C=C1)C(=O)C(C)(C)N1CCOCC1
InChI IdentifierInChI=1S/C15H21NO2S/c1-15(2,16-8-10-18-11-9-16)14(17)12-4-6-13(19-3)7-5-12/h4-7H,8-11H2,1-3H3
InChI KeyLWRBVKNFOYUCNP-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAlkyl-phenylketones
Alternative Parents
Substituents
  • Alkyl-phenylketone
  • Phenylpropane
  • Aryl thioether
  • Benzoyl
  • Thiophenol ether
  • Aryl alkyl ketone
  • Alkylarylthioether
  • Monocyclic benzene moiety
  • Morpholine
  • Oxazinane
  • Benzenoid
  • Alpha-aminoketone
  • Tertiary amine
  • Tertiary aliphatic amine
  • Thioether
  • Azacycle
  • Oxacycle
  • Ether
  • Dialkyl ether
  • Organoheterocyclic compound
  • Sulfenyl compound
  • Amine
  • Organic nitrogen compound
  • Organosulfur compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.061 g/LALOGPS
logP2.96ALOGPS
logP2.83ChemAxon
logS-3.7ALOGPS
pKa (Strongest Basic)5.27ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area29.54 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity80.93 m³·mol⁻¹ChemAxon
Polarizability31.47 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-3910000000-268ee5e5eafb9a2a156aSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
LC-MS/MSLC-MS/MS Spectrum - 90V, Positivesplash10-014r-2900000000-1307918a800be5c29fc0Spectrum
LC-MS/MSLC-MS/MS Spectrum - 45V, Positivesplash10-014i-3900000000-a3361ed1966cca154f2dSpectrum
LC-MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-0159-2950000000-4bdb6008d9ba8e88f5feSpectrum
LC-MS/MSLC-MS/MS Spectrum - 75V, Positivesplash10-014r-2900000000-5b7e93917600df30b8f9Spectrum
LC-MS/MSLC-MS/MS Spectrum - 15V, Positivesplash10-001i-0090000000-f0d3a1e8bfa321109d99Spectrum
LC-MS/MSLC-MS/MS Spectrum - 90V, Positivesplash10-014r-2900000000-acc89f2dc8356dd02c52Spectrum
LC-MS/MSLC-MS/MS Spectrum - 60V, Positivesplash10-014r-2900000000-d5cb7bb6efa941fdf1aaSpectrum
LC-MS/MSLC-MS/MS Spectrum - 75V, Positivesplash10-014r-2900000000-627204cbce490102bcd0Spectrum
LC-MS/MSLC-MS/MS Spectrum - 15V, Positivesplash10-001i-0090000000-45928ebb4fda4f5c508bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0390000000-9344b4380660f503171dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0059-1950000000-3d46a79ace5c99d3be7fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004r-9700000000-286fba992e8b566e7f47Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-003s-3090000000-22734b3a1c6497bdd97bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-3190000000-39165f78572816b99f1bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9100000000-d468a839cca36a2f02bcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0490000000-9c7644bf74dadf451cedSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f7p-3940000000-7700659c1fe6f5e29e0aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fb9-5920000000-b623d544f09f36a764beSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0910000000-c6d34df7a25770e8dd14Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004j-2590000000-033adebb0554b7086386Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-3950000000-8abb6695b90862e2d0a4Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0247316
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID83409
ChEBI IDNot Available
PubChem Compound ID92387
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26.