2-chloro-N-methyl-N-(thiophen-3-ylmethyl)acetamide

• ChemBase ID: 251469
• Molecular Formular: C8H10ClNOS
• Molecular Mass: 203.6891
• Monoisotopic Mass: 203.01716263
• SMILES: c1(CN(C(=O)CCl)C)cscc1
• Canonical SMILES: ClCC(=O)N(Cc1cscc1)C
• InChI: InChI=1S/C8H10ClNOS/c1-10(8(11)4-9)5-7-2-3-12-6-7/h2-3,6H,4-5H2,1H3
• InChIKey: AMWGTYGJMKTLDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-methyl-N-(thiophen-3-ylmethyl)acetamide
• IUPAC Traditional name: 2-chloro-N-methyl-N-(thiophen-3-ylmethyl)acetamide
• Synonyms: 2-chloro-N-methyl-N-(thien-3-ylmethyl)acetamide

Database IDs

• MDL Number: MFCD08245285
• PubChem SID: 164307379
• PubChem CID: 9361776

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4593227
• LogD (pH = 7.4): 1.4593227
• Log P: 1.4593227
• Molar Refractivity: 50.7309 cm^3
• Polarizability: 19.43711 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199°C
• Hydrophobicity(logP): 1.225

Product Information

• Purity: 95%