(1E,4E)-1-(dimethylamino)-5-(thiophen-2-yl)penta-1,4-dien-3-one

• ChemBase ID: 61180
• Molecular Formular: C11H13NOS
• Molecular Mass: 207.29202
• Monoisotopic Mass: 207.07178504
• SMILES: C(=C\N(C)C)/C(=O)/C=C/c1sccc1
• Canonical SMILES: O=C(/C=C/c1cccs1)/C=C/N(C)C
• InChI: InChI=1S/C11H13NOS/c1-12(2)8-7-10(13)5-6-11-4-3-9-14-11/h3-9H,1-2H3/b6-5+,8-7+
• InChIKey: VZONDMKKYNJRQF-BSWSSELBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1E,4E)-1-(dimethylamino)-5-(thiophen-2-yl)penta-1,4-dien-3-one
• IUPAC Traditional name: (1E,4E)-1-(dimethylamino)-5-(thiophen-2-yl)penta-1,4-dien-3-one
• Synonyms: (1E,4E)-1-(Dimethylamino)-5-(2-thienyl)penta-1,4-dien-3-one

Database IDs

• MDL Number: MFCD00127282
• PubChem SID: 162026921
• PubChem CID: 5398504

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7052374
• LogD (pH = 7.4): 2.6741362
• Log P: 2.7229211
• Molar Refractivity: 61.8531 cm^3
• Polarizability: 22.666586 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false