2-methyl-1-[4-(methylsulfanyl)phenyl]propan-1-one

• ChemBase ID: 89175
• Molecular Formular: C11H14OS
• Molecular Mass: 194.29326
• Monoisotopic Mass: 194.07653607
• SMILES: O=C(c1ccc(cc1)SC)C(C)C
• Canonical SMILES: CSc1ccc(cc1)C(=O)C(C)C
• InChI: InChI=1S/C11H14OS/c1-8(2)11(12)9-4-6-10(13-3)7-5-9/h4-8H,1-3H3
• InChIKey: VYUGBDJOQZSDQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-[4-(methylsulfanyl)phenyl]propan-1-one
• IUPAC Traditional name: 2-methyl-1-[4-(methylsulfanyl)phenyl]propan-1-one
• Synonyms: 4-(Isobutyro)thioanisole; 4′-Methylthioisobutyrophenone; 4′-甲硫基异丁酰苯

Database IDs

• CAS Number: 53207-58-2
• MDL Number: MFCD03094661
• PubChem SID: 24874682; 162076058
• PubChem CID: 852539

CALCULATED PROPERTIES

• Acid pKa: 17.21234
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4026327
• LogD (pH = 7.4): 3.4026327
• Log P: 3.4026327
• Molar Refractivity: 58.4211 cm^3
• Polarizability: 22.642488 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 32-33°C; 45-49 °C(lit.)
• Boiling Point: 122-124°C/2mm

Safety Information

• Storage Warning: Harmful/Irritant/Stench
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 96%
• Linear Formula: CH3SC6H4COCH(CH3)2