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

• ChemBase ID: 61020
• Molecular Formular: C9H11NOS
• Molecular Mass: 181.25474
• Monoisotopic Mass: 181.05613498
• SMILES: c1(C(=O)/C=C/N(C)C)cscc1
• Canonical SMILES: CN(/C=C/C(=O)c1cscc1)C
• InChI: InChI=1S/C9H11NOS/c1-10(2)5-3-9(11)8-4-6-12-7-8/h3-7H,1-2H3/b5-3+
• InChIKey: CDOOQLDZGMQWQC-HWKANZROSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00097929
• PubChem SID: 162026761
• PubChem CID: 5373947

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.99214554
• LogD (pH = 7.4): 1.63635
• Log P: 1.6556633
• Molar Refractivity: 51.9188 cm^3
• Polarizability: 19.147789 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 16.925581

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false