2,6-dimethoxy-3-(methylsulfanyl)benzoic acid

• ChemBase ID: 246611
• Molecular Formular: C10H12O4S
• Molecular Mass: 228.26488
• Monoisotopic Mass: 228.04562986
• SMILES: c1(c(c(ccc1OC)SC)OC)C(=O)O
• Canonical SMILES: COc1ccc(c(c1C(=O)O)OC)SC
• InChI: InChI=1S/C10H12O4S/c1-13-6-4-5-7(15-3)9(14-2)8(6)10(11)12/h4-5H,1-3H3,(H,11,12)
• InChIKey: JIAWNEVMLDUMIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethoxy-3-(methylsulfanyl)benzoic acid
• IUPAC Traditional name: 2,6-dimethoxy-3-(methylsulfanyl)benzoic acid
• Synonyms: 2,6-dimethoxy-3-(methylsulfanyl)benzoic acid

Database IDs

• PubChem SID: 164302521
• PubChem CID: 71758034

CALCULATED PROPERTIES

• Acid pKa: 3.2557194
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.28108883
• LogD (pH = 7.4): -1.4914064
• Log P: 1.9437033
• Molar Refractivity: 58.9995 cm^3
• Polarizability: 22.627195 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 119°C
• Hydrophobicity(logP): 1.321

Product Information

• Purity: 95%