3-(4-fluorophenyl)thiomorpholine

• ChemBase ID: 290158
• Molecular Formular: C10H12FNS
• Molecular Mass: 197.2723832
• Monoisotopic Mass: 197.06744861
• SMILES: Fc1ccc(C2NCCSC2)cc1
• Canonical SMILES: Fc1ccc(cc1)C1NCCSC1
• InChI: InChI=1S/C10H12FNS/c11-9-3-1-8(2-4-9)10-7-13-6-5-12-10/h1-4,10,12H,5-7H2
• InChIKey: UKMRAVXQTUEGJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)thiomorpholine
• IUPAC Traditional name: 3-(4-fluorophenyl)thiomorpholine
• Synonyms: 3-(4-Fluorophenyl)thiomorpholine

Database IDs

• CAS Number: 887344-28-7
• MDL Number: MFCD03002061
• PubChem SID: 180675689
• PubChem CID: 3834707

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.75258064
• LogD (pH = 7.4): 0.8990504
• Log P: 2.0952225
• Molar Refractivity: 54.5527 cm^3
• Polarizability: 21.198545 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%