5-(2,2,6,6-tetramethyl-1,2,3,6-tetrahydropyridin-4-yl)thiophene-2-carbaldehyde

• ChemBase ID: 16427
• Molecular Formular: C14H19NOS
• Molecular Mass: 249.37176
• Monoisotopic Mass: 249.11873523
• SMILES: C1(=CC(NC(C1)(C)C)(C)C)c1sc(cc1)C=O
• Canonical SMILES: O=Cc1ccc(s1)C1=CC(NC(C1)(C)C)(C)C
• InChI: InChI=1S/C14H19NOS/c1-13(2)7-10(8-14(3,4)15-13)12-6-5-11(9-16)17-12/h5-7,9,15H,8H2,1-4H3
• InChIKey: SCSNIOQJNLWHLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,2,6,6-tetramethyl-1,2,3,6-tetrahydropyridin-4-yl)thiophene-2-carbaldehyde
• IUPAC Traditional name: 5-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)thiophene-2-carbaldehyde
• Synonyms: 5-(2,2,6,6-Tetramethyl-1,2,3,6-tetrahydro-pyridin-4-yl)-thiophene-2-carbaldehyde

Database IDs

• MDL Number: MFCD00507030
• PubChem SID: 160979734
• PubChem CID: 835709

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.077995464
• LogD (pH = 7.4): 0.85679024
• Log P: 3.1194985
• Molar Refractivity: 73.547 cm^3
• Polarizability: 28.093328 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false