1-(3-amino-5-tert-butylthiophen-2-yl)ethan-1-one

• ChemBase ID: 34782
• Molecular Formular: C10H15NOS
• Molecular Mass: 197.2972
• Monoisotopic Mass: 197.08743511
• SMILES: c1(sc(cc1N)C(C)(C)C)C(=O)C
• Canonical SMILES: CC(=O)c1sc(cc1N)C(C)(C)C
• InChI: InChI=1S/C10H15NOS/c1-6(12)9-7(11)5-8(13-9)10(2,3)4/h5H,11H2,1-4H3
• InChIKey: RBLSJHKIPYUAAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-amino-5-tert-butylthiophen-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(3-amino-5-tert-butylthiophen-2-yl)ethanone
• Synonyms: 1-(3-Amino-5-tert-butylthien-2-yl)ethanone; 2-Acetyl-3-amino-5-(tert-butyl)thiophene

Database IDs

• CAS Number: 175137-06-1
• MDL Number: MFCD00068131
• PubChem SID: 160998089
• PubChem CID: 2777544

CALCULATED PROPERTIES

• Acid pKa: 15.622164
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9423444
• LogD (pH = 7.4): 2.9423444
• Log P: 2.9423444
• Molar Refractivity: 56.5011 cm^3
• Polarizability: 21.137432 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false