2-methyl-1-(thiophen-2-yl)propan-1-one

• ChemBase ID: 249873
• Molecular Formular: C8H10OS
• Molecular Mass: 154.2294
• Monoisotopic Mass: 154.04523594
• SMILES: c1(C(=O)C(C)C)sccc1
• Canonical SMILES: CC(C(=O)c1cccs1)C
• InChI: InChI=1S/C8H10OS/c1-6(2)8(9)7-4-3-5-10-7/h3-6H,1-2H3
• InChIKey: OTQCCAKDOPROBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-(thiophen-2-yl)propan-1-one
• IUPAC Traditional name: 2-methyl-1-(thiophen-2-yl)propan-1-one
• Synonyms: 2-methyl-1-thien-2-ylpropan-1-one; 2-methyl-1-(2-thienyl)propan-1-one

Database IDs

• CAS Number: 36448-60-9
• MDL Number: MFCD01923419
• PubChem SID: 164305783
• PubChem CID: 3862480

CALCULATED PROPERTIES

• Acid pKa: 16.069508
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6872969
• LogD (pH = 7.4): 2.6872969
• Log P: 2.6872969
• Molar Refractivity: 42.5521 cm^3
• Polarizability: 16.413746 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 2.415

Product Information

• Purity: 95%