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

• ChemBase ID: 61019
• Molecular Formular: C9H11NOS
• Molecular Mass: 181.25474
• Monoisotopic Mass: 181.05613498
• SMILES: C(=C\N(C)C)/C(=O)c1sccc1
• Canonical SMILES: CN(/C=C/C(=O)c1cccs1)C
• InChI: InChI=1S/C9H11NOS/c1-10(2)6-5-8(11)9-4-3-7-12-9/h3-7H,1-2H3/b6-5+
• InChIKey: NXYSVZGMDFMOJJ-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(dimethylamino)-1-(thiophen-2-yl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-(dimethylamino)-1-(thiophen-2-yl)prop-2-en-1-one
• Synonyms: (2E)-3-(Dimethylamino)-1-(2-thienyl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00172112
• PubChem SID: 162026760
• PubChem CID: 712110

CALCULATED PROPERTIES

• Acid pKa: 16.242105
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2194201
• LogD (pH = 7.4): 1.7735522
• Log P: 1.7881026
• Molar Refractivity: 51.7029 cm^3
• Polarizability: 19.151953 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.914

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%