2-chloro-N-[3-(thiomorpholin-4-ylmethyl)phenyl]acetamide hydrochloride

• ChemBase ID: 266358
• Molecular Formular: C13H18Cl2N2OS
• Molecular Mass: 321.26582
• Monoisotopic Mass: 320.05168957
• SMILES: N1(Cc2cc(NC(=O)CCl)ccc2)CCSCC1.Cl
• Canonical SMILES: ClCC(=O)Nc1cccc(c1)CN1CCSCC1.Cl
• InChI: InChI=1S/C13H17ClN2OS.ClH/c14-9-13(17)15-12-3-1-2-11(8-12)10-16-4-6-18-7-5-16;/h1-3,8H,4-7,9-10H2,(H,15,17);1H
• InChIKey: FOPQLDLKFSMJDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[3-(thiomorpholin-4-ylmethyl)phenyl]acetamide hydrochloride
• IUPAC Traditional name: 2-chloro-N-[3-(thiomorpholin-4-ylmethyl)phenyl]acetamide hydrochloride
• Synonyms: 2-chloro-N-[3-(thiomorpholin-4-ylmethyl)phenyl]acetamide hydrochloride

Database IDs

• MDL Number: MFCD15209656
• PubChem SID: 164322268
• PubChem CID: 47002676

CALCULATED PROPERTIES

• Acid pKa: 13.406584
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.1610466
• LogD (pH = 7.4): 1.5530559
• Log P: 2.0508556
• Molar Refractivity: 79.577 cm^3
• Polarizability: 30.0938 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): 2.256

Product Information

• Purity: 95%