2-chloro-1-(5-ethylthiophen-2-yl)ethan-1-one

• ChemBase ID: 249332
• Molecular Formular: C8H9ClOS
• Molecular Mass: 188.67446
• Monoisotopic Mass: 188.00626359
• SMILES: c1(sc(cc1)CC)C(=O)CCl
• Canonical SMILES: ClCC(=O)c1ccc(s1)CC
• InChI: InChI=1S/C8H9ClOS/c1-2-6-3-4-8(11-6)7(10)5-9/h3-4H,2,5H2,1H3
• InChIKey: MOTHITYOWQEMMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(5-ethylthiophen-2-yl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(5-ethylthiophen-2-yl)ethanone
• Synonyms: 2-chloro-1-(5-ethylthien-2-yl)ethanone

Database IDs

• MDL Number: MFCD06655715
• PubChem SID: 164305242
• PubChem CID: 4962287

CALCULATED PROPERTIES

• Acid pKa: 14.419675
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.071548
• LogD (pH = 7.4): 3.071548
• Log P: 3.071548
• Molar Refractivity: 47.6842 cm^3
• Polarizability: 18.201216 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52 - 54°C
• Hydrophobicity(logP): 2.499

Product Information

• Purity: 95%