2-chloro-N-ethyl-N-(thiophen-2-ylmethyl)acetamide

• ChemBase ID: 248872
• Molecular Formular: C9H12ClNOS
• Molecular Mass: 217.71568
• Monoisotopic Mass: 217.03281269
• SMILES: C(=O)(N(Cc1sccc1)CC)CCl
• Canonical SMILES: CCN(C(=O)CCl)Cc1cccs1
• InChI: InChI=1S/C9H12ClNOS/c1-2-11(9(12)6-10)7-8-4-3-5-13-8/h3-5H,2,6-7H2,1H3
• InChIKey: XVRZBQWFJSKOEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-ethyl-N-(thiophen-2-ylmethyl)acetamide
• IUPAC Traditional name: 2-chloro-N-ethyl-N-(thiophen-2-ylmethyl)acetamide
• Synonyms: 2-chloro-N-ethyl-N-(thien-2-ylmethyl)acetamide

Database IDs

• MDL Number: MFCD06655588
• PubChem SID: 164304782
• PubChem CID: 4962154

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.94857
• LogD (pH = 7.4): 1.94857
• Log P: 1.94857
• Molar Refractivity: 55.2636 cm^3
• Polarizability: 21.266376 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.754

Product Information

• Purity: 95%