(2E)-1-(piperazin-1-yl)-3-(thiophen-2-yl)prop-2-en-1-one

• ChemBase ID: 258247
• Molecular Formular: C11H14N2OS
• Molecular Mass: 222.30666
• Monoisotopic Mass: 222.08268408
• SMILES: C(=O)(N1CCNCC1)/C=C/c1sccc1
• Canonical SMILES: O=C(N1CCNCC1)/C=C/c1cccs1
• InChI: InChI=1S/C11H14N2OS/c14-11(13-7-5-12-6-8-13)4-3-10-2-1-9-15-10/h1-4,9,12H,5-8H2/b4-3+
• InChIKey: SLQIYDKYEFNIBT-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-(piperazin-1-yl)-3-(thiophen-2-yl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-(piperazin-1-yl)-3-(thiophen-2-yl)prop-2-en-1-one
• Synonyms: 1-[(2E)-3-thien-2-ylprop-2-enoyl]piperazine

Database IDs

• MDL Number: MFCD08444704
• PubChem SID: 164314157
• PubChem CID: 13100396

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1206042
• LogD (pH = 7.4): 0.5933061
• Log P: 1.1534488
• Molar Refractivity: 62.3208 cm^3
• Polarizability: 23.71104 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.396

Product Information

• Purity: 95%