2-(4-aminophenyl)-1-(thiomorpholin-4-yl)ethan-1-one

• ChemBase ID: 266699
• Molecular Formular: C12H16N2OS
• Molecular Mass: 236.33324
• Monoisotopic Mass: 236.09833414
• SMILES: C(=O)(N1CCSCC1)Cc1ccc(N)cc1
• Canonical SMILES: O=C(N1CCSCC1)Cc1ccc(cc1)N
• InChI: InChI=1S/C12H16N2OS/c13-11-3-1-10(2-4-11)9-12(15)14-5-7-16-8-6-14/h1-4H,5-9,13H2
• InChIKey: DCWXHWAAVQCEDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-aminophenyl)-1-(thiomorpholin-4-yl)ethan-1-one
• IUPAC Traditional name: 2-(4-aminophenyl)-1-(thiomorpholin-4-yl)ethanone
• Synonyms: 2-(4-aminophenyl)-1-(thiomorpholin-4-yl)ethan-1-one

Database IDs

• MDL Number: MFCD11172029
• PubChem SID: 164322609
• PubChem CID: 28786509

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7550464
• LogD (pH = 7.4): 0.7832644
• Log P: 0.78363645
• Molar Refractivity: 69.0417 cm^3
• Polarizability: 26.05563 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Hydrophobicity(logP): 0.753

Product Information

• Purity: 95%