2-(4-methoxyphenyl)thiomorpholine hydrochloride

• ChemBase ID: 76238
• Molecular Formular: C11H16ClNOS
• Molecular Mass: 245.76884
• Monoisotopic Mass: 245.06411282
• SMILES: S1C(c2ccc(cc2)OC)CNCC1.Cl
• Canonical SMILES: COc1ccc(cc1)C1SCCNC1.Cl
• InChI: InChI=1S/C11H15NOS.ClH/c1-13-10-4-2-9(3-5-10)11-8-12-6-7-14-11;/h2-5,11-12H,6-8H2,1H3;1H
• InChIKey: YUQRBYYFAVZPAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenyl)thiomorpholine hydrochloride
• IUPAC Traditional name: 2-(4-methoxyphenyl)thiomorpholine hydrochloride
• Synonyms: 2-(4-methoxyphenyl)thiomorpholine hydrochloride

Database IDs

• MDL Number: MFCD03840038
• PubChem SID: 162041145
• PubChem CID: 17749815

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2929298
• LogD (pH = 7.4): 0.13862953
• Log P: 1.769025
• Molar Refractivity: 60.7717 cm^3
• Polarizability: 24.077763 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true