1-[2-(ethylsulfanyl)phenyl]ethan-1-one

• ChemBase ID: 238259
• Molecular Formular: C10H12OS
• Molecular Mass: 180.26668
• Monoisotopic Mass: 180.060886
• SMILES: c1(C(=O)C)c(SCC)cccc1
• Canonical SMILES: CCSc1ccccc1C(=O)C
• InChI: InChI=1S/C10H12OS/c1-3-12-10-7-5-4-6-9(10)8(2)11/h4-7H,3H2,1-2H3
• InChIKey: DRZLTLOQRZJNCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(ethylsulfanyl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[2-(ethylsulfanyl)phenyl]ethanone
• Synonyms: 1-[2-(ethylsulfanyl)phenyl]ethan-1-one

Database IDs

• MDL Number: MFCD11136965
• PubChem SID: 164294169
• PubChem CID: 13213858

CALCULATED PROPERTIES

• Acid pKa: 15.789256
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4121404
• LogD (pH = 7.4): 2.4121404
• Log P: 2.4121404
• Molar Refractivity: 54.0175 cm^3
• Polarizability: 20.801886 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.771

Product Information

• Purity: 95%