5-tert-butylthiophene-2-carbaldehyde

• ChemBase ID: 238851
• Molecular Formular: C9H12OS
• Molecular Mass: 168.25598
• Monoisotopic Mass: 168.060886
• SMILES: c1(sc(cc1)C=O)C(C)(C)C
• Canonical SMILES: O=Cc1ccc(s1)C(C)(C)C
• InChI: InChI=1S/C9H12OS/c1-9(2,3)8-5-4-7(6-10)11-8/h4-6H,1-3H3
• InChIKey: GJUJYHIUGGUILF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butylthiophene-2-carbaldehyde
• IUPAC Traditional name: 5-tert-butylthiophene-2-carbaldehyde
• Synonyms: 5-tert-butylthiophene-2-carbaldehyde

Database IDs

• MDL Number: MFCD22391990
• PubChem SID: 164294761
• PubChem CID: 14954989

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2761252
• LogD (pH = 7.4): 3.2761252
• Log P: 3.2761252
• Molar Refractivity: 47.9819 cm^3
• Polarizability: 18.173145 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.142

Product Information

• Purity: 95%