2-chloro-N-[(5-chlorothiophen-2-yl)methyl]-N-methylacetamide

• ChemBase ID: 243457
• Molecular Formular: C8H9Cl2NOS
• Molecular Mass: 238.13416
• Monoisotopic Mass: 236.97819027
• SMILES: s1c(ccc1CN(C(=O)CCl)C)Cl
• Canonical SMILES: ClCC(=O)N(Cc1ccc(s1)Cl)C
• InChI: InChI=1S/C8H9Cl2NOS/c1-11(8(12)4-9)5-6-2-3-7(10)13-6/h2-3H,4-5H2,1H3
• InChIKey: XTMBJEKDTRNUDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[(5-chlorothiophen-2-yl)methyl]-N-methylacetamide
• IUPAC Traditional name: 2-chloro-N-[(5-chlorothiophen-2-yl)methyl]-N-methylacetamide
• Synonyms: 2-chloro-N-[(5-chlorothien-2-yl)methyl]-N-methylacetamide

Database IDs

• MDL Number: MFCD06376745
• PubChem SID: 164299367
• PubChem CID: 2465947

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.3618028
• Log P: 2.3618028
• Molar Refractivity: 54.4797 cm^3
• Polarizability: 21.439386 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3618028

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.98

Product Information

• Purity: 95%