(2E)-N-(2-hydroxyethyl)-3-(thiophen-2-yl)prop-2-enamide

• ChemBase ID: 250915
• Molecular Formular: C9H11NO2S
• Molecular Mass: 197.25414
• Monoisotopic Mass: 197.0510496
• SMILES: c1(sccc1)/C=C/C(=O)NCCO
• Canonical SMILES: OCCNC(=O)/C=C/c1cccs1
• InChI: InChI=1S/C9H11NO2S/c11-6-5-10-9(12)4-3-8-2-1-7-13-8/h1-4,7,11H,5-6H2,(H,10,12)/b4-3+
• InChIKey: XULNJFIYEYRFJW-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-(2-hydroxyethyl)-3-(thiophen-2-yl)prop-2-enamide
• IUPAC Traditional name: (2E)-N-(2-hydroxyethyl)-3-(thiophen-2-yl)prop-2-enamide
• Synonyms: N-(2-hydroxyethyl)-3-(thiophen-2-yl)prop-2-enamide

Database IDs

• MDL Number: MFCD09330462
• PubChem SID: 164306825
• PubChem CID: 17558044

CALCULATED PROPERTIES

• Acid pKa: 15.2301
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.7755822
• LogD (pH = 7.4): 0.7755989
• Log P: 0.77559906
• Molar Refractivity: 52.961 cm^3
• Polarizability: 19.875816 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.841

Product Information

• Purity: 95%