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

• ChemBase ID: 42277
• Molecular Formular: C10H13NOS
• Molecular Mass: 195.28132
• Monoisotopic Mass: 195.07178504
• SMILES: C(=C(\N(C)C)/C)/C(=O)c1cscc1
• Canonical SMILES: C/C(=C\C(=O)c1cscc1)/N(C)C
• InChI: InChI=1S/C10H13NOS/c1-8(11(2)3)6-10(12)9-4-5-13-7-9/h4-7H,1-3H3/b8-6+
• InChIKey: NTUFEJJCKPNJNP-SOFGYWHQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06659591
• PubChem SID: 162047040
• PubChem CID: 5706855

CALCULATED PROPERTIES

• Acid pKa: 17.14187
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8429075
• LogD (pH = 7.4): 1.6928884
• Log P: 1.7280027
• Molar Refractivity: 57.7379 cm^3
• Polarizability: 20.986364 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100 - 103 °C; 100-103°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%