5-bromo-N-(prop-2-en-1-yl)thiophene-2-carboxamide

• ChemBase ID: 28290
• Molecular Formular: C8H8BrNOS
• Molecular Mass: 246.12422
• Monoisotopic Mass: 244.95099688
• SMILES: c1(sc(cc1)Br)C(=O)NCC=C
• Canonical SMILES: Brc1ccc(s1)C(=O)NCC=C
• InChI: InChI=1S/C8H8BrNOS/c1-2-5-10-8(11)6-3-4-7(9)12-6/h2-4H,1,5H2,(H,10,11)
• InChIKey: LNPQPCIRGKJLNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-N-(prop-2-en-1-yl)thiophene-2-carboxamide
• IUPAC Traditional name: 5-bromo-N-(prop-2-en-1-yl)thiophene-2-carboxamide
• Synonyms: N-allyl-5-bromo-2-thiophenecarboxamide; N-Allyl-5-bromothiophene-2-carboxamide

Database IDs

• CAS Number: 392238-35-6
• MDL Number: MFCD04406751
• PubChem SID: 160991597
• PubChem CID: 4295906

CALCULATED PROPERTIES

• Polarizability: 20.08543 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.606212
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.626442
• LogD (pH = 7.4): 2.6264417
• Log P: 2.626442
• Molar Refractivity: 52.8684 cm^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false