2-chloro-N-methyl-N-[(3-methylthiophen-2-yl)methyl]acetamide

• ChemBase ID: 251577
• Molecular Formular: C9H12ClNOS
• Molecular Mass: 217.71568
• Monoisotopic Mass: 217.03281269
• SMILES: c1(c(ccs1)C)CN(C(=O)CCl)C
• Canonical SMILES: ClCC(=O)N(Cc1sccc1C)C
• InChI: InChI=1S/C9H12ClNOS/c1-7-3-4-13-8(7)6-11(2)9(12)5-10/h3-4H,5-6H2,1-2H3
• InChIKey: HOKKZQIVVHJFIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-methyl-N-[(3-methylthiophen-2-yl)methyl]acetamide
• IUPAC Traditional name: 2-chloro-N-methyl-N-[(3-methylthiophen-2-yl)methyl]acetamide
• Synonyms: 2-chloro-N-methyl-N-[(3-methylthien-2-yl)methyl]acetamide

Database IDs

• MDL Number: MFCD08262830
• PubChem SID: 164307487
• PubChem CID: 16226905

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1051836
• LogD (pH = 7.4): 2.1051836
• Log P: 2.1051836
• Molar Refractivity: 55.5562 cm^3
• Polarizability: 21.186651 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.674

Product Information

• Purity: 95%