3-[2-(thiophen-2-yl)ethynyl]aniline

• ChemBase ID: 253684
• Molecular Formular: C12H9NS
• Molecular Mass: 199.27156
• Monoisotopic Mass: 199.04557029
• SMILES: C(#Cc1cc(N)ccc1)c1sccc1
• Canonical SMILES: Nc1cccc(c1)C#Cc1cccs1
• InChI: InChI=1S/C12H9NS/c13-11-4-1-3-10(9-11)6-7-12-5-2-8-14-12/h1-5,8-9H,13H2
• InChIKey: YJBXKIJONBLJNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(thiophen-2-yl)ethynyl]aniline
• IUPAC Traditional name: 3-[2-(thiophen-2-yl)ethynyl]aniline
• Synonyms: 3-(thien-2-ylethynyl)aniline

Database IDs

• MDL Number: MFCD09376390
• PubChem SID: 164309594
• PubChem CID: 16227968

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.168646
• LogD (pH = 7.4): 3.178148
• Log P: 3.1782706
• Molar Refractivity: 55.4849 cm^3
• Polarizability: 22.289696 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.399

Product Information

• Purity: 95%