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

• ChemBase ID: 282901
• Molecular Formular: C10H14F3NOS
• Molecular Mass: 253.2844696
• Monoisotopic Mass: 253.07481973
• SMILES: O1C(C(F)(F)F)CNC(=S)C1C1CCCC1
• Canonical SMILES: S=C1NCC(OC1C1CCCC1)C(F)(F)F
• InChI: InChI=1S/C10H14F3NOS/c11-10(12,13)7-5-14-9(16)8(15-7)6-3-1-2-4-6/h6-8H,1-5H2,(H,14,16)
• InChIKey: AJVMFGWDMZJKEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21602438
• PubChem SID: 180668432
• PubChem CID: 73994594

CALCULATED PROPERTIES

• Acid pKa: 10.226301
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6292036
• LogD (pH = 7.4): 2.628638
• Log P: 2.634145
• Molar Refractivity: 57.8475 cm^3
• Polarizability: 22.26618 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.729

Product Information

• Purity: 95%