5-(2-methylpropyl)thiophene-2-carbaldehyde

• ChemBase ID: 31574
• Molecular Formular: C9H12OS
• Molecular Mass: 168.25598
• Monoisotopic Mass: 168.060886
• SMILES: s1c(ccc1C=O)CC(C)C
• Canonical SMILES: O=Cc1ccc(s1)CC(C)C
• InChI: InChI=1S/C9H12OS/c1-7(2)5-8-3-4-9(6-10)11-8/h3-4,6-7H,5H2,1-2H3
• InChIKey: WWHUUTRXFJQXOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-methylpropyl)thiophene-2-carbaldehyde
• IUPAC Traditional name: 5-(2-methylpropyl)thiophene-2-carbaldehyde
• Synonyms: 5-Isobutyl-thiophene-2-carbaldehyde; 5-isobutylthiophene-2-carbaldehyde

Database IDs

• CAS Number: 104804-16-2
• MDL Number: MFCD08060024
• PubChem SID: 160994881
• PubChem CID: 20213666

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4206467
• LogD (pH = 7.4): 3.4206467
• Log P: 3.4206467
• Molar Refractivity: 48.2618 cm^3
• Polarizability: 18.173288 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false