1-[5-(4-aminophenyl)thiophen-2-yl]ethan-1-one

• ChemBase ID: 248824
• Molecular Formular: C12H11NOS
• Molecular Mass: 217.28684
• Monoisotopic Mass: 217.05613498
• SMILES: s1c(ccc1c1ccc(N)cc1)C(=O)C
• Canonical SMILES: Nc1ccc(cc1)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C12H11NOS/c1-8(14)11-6-7-12(15-11)9-2-4-10(13)5-3-9/h2-7H,13H2,1H3
• InChIKey: VETKWTPGRXBGSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(4-aminophenyl)thiophen-2-yl]ethan-1-one
• IUPAC Traditional name: 1-[5-(4-aminophenyl)thiophen-2-yl]ethanone
• Synonyms: 1-[5-(4-aminophenyl)thien-2-yl]ethanone

Database IDs

• MDL Number: MFCD06655578
• PubChem SID: 164304734
• PubChem CID: 4962144

CALCULATED PROPERTIES

• Acid pKa: 15.044851
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2548153
• LogD (pH = 7.4): 2.25873
• Log P: 2.2587802
• Molar Refractivity: 62.9714 cm^3
• Polarizability: 24.831415 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.291

Product Information

• Purity: 95%