2-(propan-2-yl)-6-(trifluoromethyl)morpholine-3-thione

• ChemBase ID: 282898
• Molecular Formular: C8H12F3NOS
• Molecular Mass: 227.2471896
• Monoisotopic Mass: 227.05916967
• SMILES: O1C(C(F)(F)F)CNC(=S)C1C(C)C
• Canonical SMILES: CC(C1OC(CNC1=S)C(F)(F)F)C
• InChI: InChI=1S/C8H12F3NOS/c1-4(2)6-7(14)12-3-5(13-6)8(9,10)11/h4-6H,3H2,1-2H3,(H,12,14)
• InChIKey: SKMBYDUGLMPKMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-yl)-6-(trifluoromethyl)morpholine-3-thione
• IUPAC Traditional name: 2-isopropyl-6-(trifluoromethyl)morpholine-3-thione
• Synonyms: 2-(propan-2-yl)-6-(trifluoromethyl)morpholine-3-thione

Database IDs

• MDL Number: MFCD21602435
• PubChem SID: 180668429
• PubChem CID: 73994591

CALCULATED PROPERTIES

• Acid pKa: 10.23379
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.203876
• LogD (pH = 7.4): 2.2033203
• Log P: 2.2087336
• Molar Refractivity: 50.4477 cm^3
• Polarizability: 19.348305 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.185

Product Information

• Purity: 95%