1-(naphthalen-2-ylsulfanyl)ethan-1-one

• ChemBase ID: 134407
• Molecular Formular: C12H10OS
• Molecular Mass: 202.2722
• Monoisotopic Mass: 202.04523594
• SMILES: CC(=O)Sc1ccc2ccccc2c1
• Canonical SMILES: CC(=O)Sc1ccc2c(c1)cccc2
• InChI: InChI=1S/C12H10OS/c1-9(13)14-12-7-6-10-4-2-3-5-11(10)8-12/h2-8H,1H3
• InChIKey: NMFMUXYHGNUOAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(naphthalen-2-ylsulfanyl)ethan-1-one
• IUPAC Traditional name: 1-(naphthalen-2-ylsulfanyl)ethanone
• Synonyms: β-Thionaphthyl acetate

Database IDs

• CAS Number: 831-23-2
• MDL Number: MFCD00056614
• PubChem SID: 162228683; 24899949
• PubChem CID: 164740

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.044538
• LogD (pH = 7.4): 3.044538
• Log P: 3.044538
• Molar Refractivity: 60.0839 cm^3
• Polarizability: 24.730984 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C