2-[4-(methylsulfanyl)phenoxy]acetic acid

• ChemBase ID: 37089
• Molecular Formular: C9H10O3S
• Molecular Mass: 198.2389
• Monoisotopic Mass: 198.03506518
• SMILES: c1cc(ccc1SC)OCC(=O)O
• Canonical SMILES: CSc1ccc(cc1)OCC(=O)O
• InChI: InChI=1S/C9H10O3S/c1-13-8-4-2-7(3-5-8)12-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
• InChIKey: OVKQUYSTJGUONY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(methylsulfanyl)phenoxy]acetic acid
• IUPAC Traditional name: 4-(methylsulfanyl)phenoxyacetic acid
• Synonyms: [4-(Methylthio)phenoxy]acetic acid

Database IDs

• MDL Number: MFCD00233485
• PubChem SID: 161000396
• PubChem CID: 5084290

CALCULATED PROPERTIES

• Acid pKa: 3.5587966
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.013307185
• LogD (pH = 7.4): -1.4352033
• Log P: 1.921775
• Molar Refractivity: 51.3647 cm^3
• Polarizability: 20.100372 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false