1-{4-[(dimethylamino)methyl]thiophen-2-yl}ethan-1-one

• ChemBase ID: 306934
• Molecular Formular: C9H13NOS
• Molecular Mass: 183.27062
• Monoisotopic Mass: 183.07178504
• SMILES: c1(scc(c1)CN(C)C)C(=O)C
• Canonical SMILES: CN(Cc1csc(c1)C(=O)C)C
• InChI: InChI=1S/C9H13NOS/c1-7(11)9-4-8(6-12-9)5-10(2)3/h4,6H,5H2,1-3H3
• InChIKey: RNYMPSNBPLQKDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(dimethylamino)methyl]thiophen-2-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[(dimethylamino)methyl]thiophen-2-yl}ethanone
• Synonyms: 1-{4-[(dimethylamino)methyl]-2-thienyl}ethanone

Database IDs

• CAS Number: 959237-37-7
• MDL Number: MFCD09864263

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.29851282
• LogD (pH = 7.4): 1.179969
• Log P: 1.3851715
• Molar Refractivity: 51.8934 cm^3
• Polarizability: 19.777618 Å^3
• Polar Surface Area: 20.31 Å^2