1-(2-aminothiophen-3-yl)ethan-1-one

• ChemBase ID: 801221
• Molecular Formular: C6H7NOS
• Molecular Mass: 141.19088
• Monoisotopic Mass: 141.02483485
• SMILES: C(=O)(C)c1c(scc1)N
• Canonical SMILES: CC(=O)c1ccsc1N
• InChI: InChI=1S/C6H7NOS/c1-4(8)5-2-3-9-6(5)7/h2-3H,7H2,1H3
• InChIKey: MCARDMQPIMTVKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminothiophen-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(2-aminothiophen-3-yl)ethanone
• Synonyms: 1-(2-AMINO-3-THIENYL)ETHANONE

Database IDs

• CAS Number: 892127-08-1

CALCULATED PROPERTIES

• Acid pKa: 15.786733
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2984053
• LogD (pH = 7.4): 1.2984053
• Log P: 1.2984053
• Molar Refractivity: 37.4269 cm^3
• Polarizability: 13.890514 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%