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

• ChemBase ID: 40563
• Molecular Formular: C10H13NOS
• Molecular Mass: 195.28132
• Monoisotopic Mass: 195.07178504
• SMILES: C(=C(\N(C)C)/C)/C(=O)c1sccc1
• Canonical SMILES: C/C(=C\C(=O)c1cccs1)/N(C)C
• InChI: InChI=1S/C10H13NOS/c1-8(11(2)3)7-9(12)10-5-4-6-13-10/h4-7H,1-3H3/b8-7+
• InChIKey: NXGSXJMLDZJGIZ-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 112677-16-4
• MDL Number: MFCD03791167
• PubChem SID: 162045326
• PubChem CID: 5706798

CALCULATED PROPERTIES

• Acid pKa: 16.45842
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0816238
• LogD (pH = 7.4): 1.833843
• Log P: 1.860442
• Molar Refractivity: 57.522 cm^3
• Polarizability: 20.99053 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96 °C; 94-96°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%