1-(3-sulfanylphenyl)ethan-1-one

• ChemBase ID: 276903
• Molecular Formular: C8H8OS
• Molecular Mass: 152.21352
• Monoisotopic Mass: 152.02958588
• SMILES: c1(C(=O)C)cc(S)ccc1
• Canonical SMILES: Sc1cccc(c1)C(=O)C
• InChI: InChI=1S/C8H8OS/c1-6(9)7-3-2-4-8(10)5-7/h2-5,10H,1H3
• InChIKey: XWCOVMFKJYATHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-sulfanylphenyl)ethan-1-one
• IUPAC Traditional name: 1-(3-sulfanylphenyl)ethanone
• Synonyms: 1-(3-sulfanylphenyl)ethan-1-one

Database IDs

• MDL Number: MFCD19982357
• PubChem SID: 164332813
• PubChem CID: 4713207

CALCULATED PROPERTIES

• Acid pKa: 6.0348554
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5176159
• LogD (pH = 7.4): 0.51216996
• Log P: 1.6241006
• Molar Refractivity: 44.4706 cm^3
• Polarizability: 17.105307 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.229

Product Information

• Purity: 95%