3-(2-fluoro-4-methoxyphenyl)thiomorpholine

• ChemBase ID: 123078
• Molecular Formular: C11H14FNOS
• Molecular Mass: 227.2983632
• Monoisotopic Mass: 227.07801329
• SMILES: c1(c(cc(cc1)OC)F)C1NCCSC1
• Canonical SMILES: COc1ccc(c(c1)F)C1CSCCN1
• InChI: InChI=1S/C11H14FNOS/c1-14-8-2-3-9(10(12)6-8)11-7-15-5-4-13-11/h2-3,6,11,13H,4-5,7H2,1H3
• InChIKey: HITWLKVEPQKCHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-fluoro-4-methoxyphenyl)thiomorpholine
• IUPAC Traditional name: 3-(2-fluoro-4-methoxyphenyl)thiomorpholine
• Synonyms: 3-(2-fluoro-4-methoxyphenyl)thiomorpholine

Database IDs

• PubChem SID: 162217431
• PubChem CID: 42648473

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.46123546
• LogD (pH = 7.4): 1.2694273
• Log P: 1.9375511
• Molar Refractivity: 61.0159 cm^3
• Polarizability: 23.726486 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true