1-(5-methylthiophen-2-yl)butan-1-one

• ChemBase ID: 27579
• Molecular Formular: C9H12OS
• Molecular Mass: 168.25598
• Monoisotopic Mass: 168.060886
• SMILES: c1(sc(cc1)C)C(=O)CCC
• Canonical SMILES: CCCC(=O)c1ccc(s1)C
• InChI: InChI=1S/C9H12OS/c1-3-4-8(10)9-6-5-7(2)11-9/h5-6H,3-4H2,1-2H3
• InChIKey: GDOVKRSCOWPYAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-methylthiophen-2-yl)butan-1-one
• IUPAC Traditional name: 1-(5-methylthiophen-2-yl)butan-1-one
• Synonyms: 1-(5-Methylthien-2-yl)butan-1-one; 1-(5-methyl-2-thienyl)butan-1-one

Database IDs

• CAS Number: 79852-26-9
• MDL Number: MFCD02254119
• PubChem SID: 160990886
• PubChem CID: 255124

CALCULATED PROPERTIES

• Acid pKa: 16.399975
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.23474
• LogD (pH = 7.4): 3.23474
• Log P: 3.23474
• Molar Refractivity: 47.6349 cm^3
• Polarizability: 18.173212 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