2-chloro-N-[2,2-dimethyl-1-(thiophen-2-yl)propyl]acetamide

• ChemBase ID: 260638
• Molecular Formular: C11H16ClNOS
• Molecular Mass: 245.76884
• Monoisotopic Mass: 245.06411282
• SMILES: C(c1sccc1)(NC(=O)CCl)C(C)(C)C
• Canonical SMILES: ClCC(=O)NC(C(C)(C)C)c1cccs1
• InChI: InChI=1S/C11H16ClNOS/c1-11(2,3)10(13-9(14)7-12)8-5-4-6-15-8/h4-6,10H,7H2,1-3H3,(H,13,14)
• InChIKey: OCXXRBZSXWQDMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[2,2-dimethyl-1-(thiophen-2-yl)propyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[2,2-dimethyl-1-(thiophen-2-yl)propyl]acetamide
• Synonyms: 2-chloro-N-[2,2-dimethyl-1-(thiophen-2-yl)propyl]acetamide

Database IDs

• MDL Number: MFCD18380585
• PubChem SID: 164316548
• PubChem CID: 50986344

CALCULATED PROPERTIES

• Acid pKa: 11.272791
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0501566
• LogD (pH = 7.4): 3.0501056
• Log P: 3.050157
• Molar Refractivity: 63.4308 cm^3
• Polarizability: 24.927242 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.845

Product Information

• Purity: 95%