2-chloro-N-[3-(thiomorpholine-4-carbonyl)phenyl]acetamide

• ChemBase ID: 266428
• Molecular Formular: C13H15ClN2O2S
• Molecular Mass: 298.7884
• Monoisotopic Mass: 298.05427641
• SMILES: C(=O)(N1CCSCC1)c1cc(NC(=O)CCl)ccc1
• Canonical SMILES: ClCC(=O)Nc1cccc(c1)C(=O)N1CCSCC1
• InChI: InChI=1S/C13H15ClN2O2S/c14-9-12(17)15-11-3-1-2-10(8-11)13(18)16-4-6-19-7-5-16/h1-3,8H,4-7,9H2,(H,15,17)
• InChIKey: RHBIDVWBWSYYGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[3-(thiomorpholine-4-carbonyl)phenyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[3-(thiomorpholine-4-carbonyl)phenyl]acetamide
• Synonyms: 2-chloro-N-{3-[(thiomorpholin-4-yl)carbonyl]phenyl}acetamide

Database IDs

• MDL Number: MFCD15209670
• PubChem SID: 164322338
• PubChem CID: 47002695

CALCULATED PROPERTIES

• Acid pKa: 13.147159
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4074508
• LogD (pH = 7.4): 1.4074504
• Log P: 1.4074512
• Molar Refractivity: 79.9061 cm^3
• Polarizability: 29.609526 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 154°C
• Hydrophobicity(logP): 1.608

Product Information

• Purity: 95%