6-(methylsulfanyl)-1,2,3,4-tetrahydronaphthalen-1-one

• ChemBase ID: 266425
• Molecular Formular: C11H12OS
• Molecular Mass: 192.27738
• Monoisotopic Mass: 192.060886
• SMILES: c12c(cc(cc2)SC)CCCC1=O
• Canonical SMILES: CSc1ccc2c(c1)CCCC2=O
• InChI: InChI=1S/C11H12OS/c1-13-9-5-6-10-8(7-9)3-2-4-11(10)12/h5-7H,2-4H2,1H3
• InChIKey: XPSKUTFYLZCTCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(methylsulfanyl)-1,2,3,4-tetrahydronaphthalen-1-one
• IUPAC Traditional name: 6-(methylsulfanyl)-3,4-dihydro-2H-naphthalen-1-one
• Synonyms: 6-(methylsulfanyl)-1,2,3,4-tetrahydronaphthalen-1-one

Database IDs

• MDL Number: MFCD15209669
• PubChem SID: 164322335
• PubChem CID: 15029834

CALCULATED PROPERTIES

• Acid pKa: 16.698206
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9093418
• LogD (pH = 7.4): 2.9093418
• Log P: 2.9093418
• Molar Refractivity: 57.0856 cm^3
• Polarizability: 21.904512 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): 2.786

Product Information

• Purity: 95%