N-(2,2,2-trifluoroethyl)morpholine-4-carbothioamide

• ChemBase ID: 265985
• Molecular Formular: C7H11F3N2OS
• Molecular Mass: 228.2352496
• Monoisotopic Mass: 228.05441864
• SMILES: C(=S)(N1CCOCC1)NCC(F)(F)F
• Canonical SMILES: S=C(N1CCOCC1)NCC(F)(F)F
• InChI: InChI=1S/C7H11F3N2OS/c8-7(9,10)5-11-6(14)12-1-3-13-4-2-12/h1-5H2,(H,11,14)
• InChIKey: OGTSWDQVAYLRSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,2,2-trifluoroethyl)morpholine-4-carbothioamide
• IUPAC Traditional name: N-(2,2,2-trifluoroethyl)morpholine-4-carbothioamide
• Synonyms: N-(2,2,2-trifluoroethyl)morpholine-4-carbothioamide

Database IDs

• MDL Number: MFCD15209568
• PubChem SID: 164321895
• PubChem CID: 47002562

CALCULATED PROPERTIES

• Acid pKa: 13.98113
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.9336594
• LogD (pH = 7.4): 0.93365926
• Log P: 0.93365973
• Molar Refractivity: 50.3482 cm^3
• Polarizability: 18.72508 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C
• Hydrophobicity(logP): 0.986

Product Information

• Purity: 95%