1-[2-(5-chlorothiophen-2-yl)cyclopropyl]ethan-1-one

• ChemBase ID: 262276
• Molecular Formular: C9H9ClOS
• Molecular Mass: 200.68516
• Monoisotopic Mass: 200.00626359
• SMILES: C1(C(C1)C(=O)C)c1sc(cc1)Cl
• Canonical SMILES: CC(=O)C1CC1c1ccc(s1)Cl
• InChI: InChI=1S/C9H9ClOS/c1-5(11)6-4-7(6)8-2-3-9(10)12-8/h2-3,6-7H,4H2,1H3
• InChIKey: RBWMCVNJDRDXPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(5-chlorothiophen-2-yl)cyclopropyl]ethan-1-one
• IUPAC Traditional name: 1-[2-(5-chlorothiophen-2-yl)cyclopropyl]ethanone
• Synonyms: 1-[2-(5-chlorothiophen-2-yl)cyclopropyl]ethan-1-one

Database IDs

• MDL Number: MFCD11186365
• PubChem SID: 164318186
• PubChem CID: 43146901

CALCULATED PROPERTIES

• Acid pKa: 19.453548
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9898212
• LogD (pH = 7.4): 2.9898212
• Log P: 2.9898212
• Molar Refractivity: 49.1692 cm^3
• Polarizability: 19.494423 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.335

Product Information

• Purity: 95%