2-(ethylsulfanyl)-1-phenylethan-1-one

• ChemBase ID: 80374
• Molecular Formular: C10H12OS
• Molecular Mass: 180.26668
• Monoisotopic Mass: 180.060886
• SMILES: O=C(c1ccccc1)CSCC
• Canonical SMILES: CCSCC(=O)c1ccccc1
• InChI: InChI=1S/C10H12OS/c1-2-12-8-10(11)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
• InChIKey: OGASNHSCMVVLCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethylsulfanyl)-1-phenylethan-1-one
• IUPAC Traditional name: 2-(ethylsulfanyl)-1-phenylethanone
• Synonyms: 2-(ethylthio)-1-phenylethan-1-one

Database IDs

• MDL Number: MFCD00026975
• PubChem SID: 162067494
• PubChem CID: 2776060

CALCULATED PROPERTIES

• Acid pKa: 15.340761
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.397498
• LogD (pH = 7.4): 2.397498
• Log P: 2.397498
• Molar Refractivity: 53.7388 cm^3
• Polarizability: 20.818357 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true