3-aminothiophene-2-carbaldehyde

• ChemBase ID: 288834
• Molecular Formular: C5H5NOS
• Molecular Mass: 127.1643
• Monoisotopic Mass: 127.00918479
• SMILES: O=Cc1c(N)ccs1
• Canonical SMILES: O=Cc1sccc1N
• InChI: InChI=1S/C5H5NOS/c6-4-1-2-8-5(4)3-7/h1-3H,6H2
• InChIKey: TUNKHKHXIIAGRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-aminothiophene-2-carbaldehyde
• IUPAC Traditional name: 3-aminothiophene-2-carbaldehyde
• Synonyms: 3-Aminothiophene-2-carbaldehyde

Database IDs

• CAS Number: 56489-01-1
• MDL Number: MFCD01859836
• PubChem SID: 180674365
• PubChem CID: 818867

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4197036
• LogD (pH = 7.4): 1.4197036
• Log P: 1.4197036
• Molar Refractivity: 34.2323 cm^3
• Polarizability: 12.052026 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%