2-ethyl-6-(trifluoromethyl)morpholine-3-thione

• ChemBase ID: 282895
• Molecular Formular: C7H10F3NOS
• Molecular Mass: 213.2206096
• Monoisotopic Mass: 213.04351961
• SMILES: C1(C(F)(F)F)OC(C(=S)NC1)CC
• Canonical SMILES: CCC1OC(CNC1=S)C(F)(F)F
• InChI: InChI=1S/C7H10F3NOS/c1-2-4-6(13)11-3-5(12-4)7(8,9)10/h4-5H,2-3H2,1H3,(H,11,13)
• InChIKey: KFFDQCUBRLHXCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-6-(trifluoromethyl)morpholine-3-thione
• IUPAC Traditional name: 2-ethyl-6-(trifluoromethyl)morpholine-3-thione
• Synonyms: 2-ethyl-6-(trifluoromethyl)morpholine-3-thione

Database IDs

• MDL Number: MFCD21602432
• PubChem SID: 180668426
• PubChem CID: 73994588

CALCULATED PROPERTIES

• Acid pKa: 10.296672
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8395835
• LogD (pH = 7.4): 1.8391024
• Log P: 1.8437607
• Molar Refractivity: 45.9761 cm^3
• Polarizability: 17.55024 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.786

Product Information

• Purity: 95%