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

• ChemBase ID: 251529
• Molecular Formular: C9H11Cl2NOS
• Molecular Mass: 252.16074
• Monoisotopic Mass: 250.99384034
• SMILES: s1c(ccc1CN(C(=O)CCl)CC)Cl
• Canonical SMILES: CCN(C(=O)CCl)Cc1ccc(s1)Cl
• InChI: InChI=1S/C9H11Cl2NOS/c1-2-12(9(13)5-10)6-7-3-4-8(11)14-7/h3-4H,2,5-6H2,1H3
• InChIKey: MAURPBDHTGQIFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08262823
• PubChem SID: 164307439
• PubChem CID: 9504053

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7186108
• LogD (pH = 7.4): 2.7186108
• Log P: 2.7186108
• Molar Refractivity: 59.2283 cm^3
• Polarizability: 23.25822 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.509

Product Information

• Purity: 95%