2-chloro-N-{3-[(pyridin-2-ylsulfanyl)methyl]phenyl}acetamide

• ChemBase ID: 266264
• Molecular Formular: C14H13ClN2OS
• Molecular Mass: 292.78382
• Monoisotopic Mass: 292.04371173
• SMILES: C(=O)(Nc1cc(CSc2ncccc2)ccc1)CCl
• Canonical SMILES: ClCC(=O)Nc1cccc(c1)CSc1ccccn1
• InChI: InChI=1S/C14H13ClN2OS/c15-9-13(18)17-12-5-3-4-11(8-12)10-19-14-6-1-2-7-16-14/h1-8H,9-10H2,(H,17,18)
• InChIKey: OYHVKCOATSONJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{3-[(pyridin-2-ylsulfanyl)methyl]phenyl}acetamide
• IUPAC Traditional name: 2-chloro-N-{3-[(pyridin-2-ylsulfanyl)methyl]phenyl}acetamide
• Synonyms: 2-chloro-N-{3-[(pyridin-2-ylsulfanyl)methyl]phenyl}acetamide

Database IDs

• MDL Number: MFCD15209634
• PubChem SID: 164322174
• PubChem CID: 47002644

CALCULATED PROPERTIES

• Acid pKa: 13.414403
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3707707
• LogD (pH = 7.4): 3.3739562
• Log P: 3.3739974
• Molar Refractivity: 81.2515 cm^3
• Polarizability: 30.623022 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92°C
• Hydrophobicity(logP): 2.984

Product Information

• Purity: 95%