6-(trifluoromethyl)morpholine-3-thione

• ChemBase ID: 279543
• Molecular Formular: C5H6F3NOS
• Molecular Mass: 185.1674496
• Monoisotopic Mass: 185.01221948
• SMILES: C(C1OCC(=S)NC1)(F)(F)F
• Canonical SMILES: FC(C1OCC(=S)NC1)(F)F
• InChI: InChI=1S/C5H6F3NOS/c6-5(7,8)3-1-9-4(11)2-10-3/h3H,1-2H2,(H,9,11)
• InChIKey: GFBSYPWFNCWMHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(trifluoromethyl)morpholine-3-thione
• IUPAC Traditional name: 6-(trifluoromethyl)morpholine-3-thione
• Synonyms: 6-(trifluoromethyl)morpholine-3-thione

Database IDs

• MDL Number: MFCD20441564
• PubChem SID: 164335453
• PubChem CID: 54595322

CALCULATED PROPERTIES

• Acid pKa: 10.628124
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.7504707
• LogD (pH = 7.4): 0.7502462
• Log P: 0.7524741
• Molar Refractivity: 36.9582 cm^3
• Polarizability: 13.978811 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.738

Product Information

• Purity: 95%