2-chloro-N-[(5-chlorothiophen-2-yl)methyl]-N-(prop-2-en-1-yl)acetamide

• ChemBase ID: 243281
• Molecular Formular: C10H11Cl2NOS
• Molecular Mass: 264.17144
• Monoisotopic Mass: 262.99384034
• SMILES: s1c(ccc1CN(C(=O)CCl)CC=C)Cl
• Canonical SMILES: C=CCN(C(=O)CCl)Cc1ccc(s1)Cl
• InChI: InChI=1S/C10H11Cl2NOS/c1-2-5-13(10(14)6-11)7-8-3-4-9(12)15-8/h2-4H,1,5-7H2
• InChIKey: XDQUZKNFXBHIOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[(5-chlorothiophen-2-yl)methyl]-N-(prop-2-en-1-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-[(5-chlorothiophen-2-yl)methyl]-N-(prop-2-en-1-yl)acetamide
• Synonyms: N-allyl-2-chloro-N-[(5-chlorothien-2-yl)methyl]acetamide

Database IDs

• MDL Number: MFCD06373946
• PubChem SID: 164299191
• PubChem CID: 2564764

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0930526
• LogD (pH = 7.4): 3.0930526
• Log P: 3.0930526
• Molar Refractivity: 63.6424 cm^3
• Polarizability: 24.83005 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.754

Product Information

• Purity: 95%