2-phenylthiomorpholine hydrochloride

• ChemBase ID: 76236
• Molecular Formular: C10H14ClNS
• Molecular Mass: 215.74286
• Monoisotopic Mass: 215.05354813
• SMILES: S1C(c2ccccc2)CNCC1.Cl
• Canonical SMILES: N1CCSC(C1)c1ccccc1.Cl
• InChI: InChI=1S/C10H13NS.ClH/c1-2-4-9(5-3-1)10-8-11-6-7-12-10;/h1-5,10-11H,6-8H2;1H
• InChIKey: SQCVFXVQKSKVAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylthiomorpholine hydrochloride
• IUPAC Traditional name: 2-phenylthiomorpholine hydrochloride
• Synonyms: 2-phenyl thiomorpholine hydrochloride

Database IDs

• MDL Number: MFCD03840036
• PubChem SID: 162041143
• PubChem CID: 17749813

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.1371784
• LogD (pH = 7.4): 0.29088366
• Log P: 1.9266963
• Molar Refractivity: 54.3085 cm^3
• Polarizability: 21.58842 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true