1-(2-aminothiophen-3-yl)-2,2-dimethylpropan-1-one

• ChemBase ID: 276134
• Molecular Formular: C9H13NOS
• Molecular Mass: 183.27062
• Monoisotopic Mass: 183.07178504
• SMILES: c1(c(scc1)N)C(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)c1ccsc1N
• InChI: InChI=1S/C9H13NOS/c1-9(2,3)7(11)6-4-5-12-8(6)10/h4-5H,10H2,1-3H3
• InChIKey: DDWJLNLMGDGIEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminothiophen-3-yl)-2,2-dimethylpropan-1-one
• IUPAC Traditional name: 1-(2-aminothiophen-3-yl)-2,2-dimethylpropan-1-one
• Synonyms: 1-(2-aminothiophen-3-yl)-2,2-dimethylpropan-1-one

Database IDs

• MDL Number: MFCD05664171
• PubChem SID: 164332044
• PubChem CID: 2756560

CALCULATED PROPERTIES

• Acid pKa: 19.066942
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0979416
• LogD (pH = 7.4): 3.0979416
• Log P: 3.0979416
• Molar Refractivity: 51.1293 cm^3
• Polarizability: 19.391243 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101 - 103°C
• Hydrophobicity(logP): 2.554

Product Information

• Purity: 95%