2-{[(4,5-dimethoxy-2-methylphenyl)methyl]sulfanyl}acetic acid

• ChemBase ID: 244986
• Molecular Formular: C12H16O4S
• Molecular Mass: 256.31804
• Monoisotopic Mass: 256.07692999
• SMILES: c1(c(cc(c(c1)C)CSCC(=O)O)OC)OC
• Canonical SMILES: Cc1cc(OC)c(cc1CSCC(=O)O)OC
• InChI: InChI=1S/C12H16O4S/c1-8-4-10(15-2)11(16-3)5-9(8)6-17-7-12(13)14/h4-5H,6-7H2,1-3H3,(H,13,14)
• InChIKey: UXCHRZFROWOPOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4,5-dimethoxy-2-methylphenyl)methyl]sulfanyl}acetic acid
• IUPAC Traditional name: {[(4,5-dimethoxy-2-methylphenyl)methyl]sulfanyl}acetic acid
• Synonyms: [(4,5-dimethoxy-2-methylbenzyl)thio]acetic acid

Database IDs

• MDL Number: MFCD06384972
• PubChem SID: 164300896
• PubChem CID: 2608603

CALCULATED PROPERTIES

• Acid pKa: 3.7654364
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.47341883
• LogD (pH = 7.4): -1.0689121
• Log P: 2.209003
• Molar Refractivity: 67.7533 cm^3
• Polarizability: 26.256107 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63 - 65°C
• Hydrophobicity(logP): 2.14

Product Information

• Purity: 95%