2-{[(3,5-dimethylphenyl)methyl]sulfanyl}acetic acid

• ChemBase ID: 311490
• Molecular Formular: C11H14O2S
• Molecular Mass: 210.29266
• Monoisotopic Mass: 210.07145069
• SMILES: C(=O)(O)CSCc1cc(cc(c1)C)C
• Canonical SMILES: OC(=O)CSCc1cc(C)cc(c1)C
• InChI: InChI=1S/C11H14O2S/c1-8-3-9(2)5-10(4-8)6-14-7-11(12)13/h3-5H,6-7H2,1-2H3,(H,12,13)
• InChIKey: IOFIEJXYCKBAOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3,5-dimethylphenyl)methyl]sulfanyl}acetic acid
• IUPAC Traditional name: {[(3,5-dimethylphenyl)methyl]sulfanyl}acetic acid
• Synonyms: [(3,5-dimethylbenzyl)thio]acetic acid

Database IDs

• CAS Number: 425607-97-2
• MDL Number: MFCD02219318

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.106352
• LogD (pH = 7.4): 0.3295481
• Log P: 3.037767
• Molar Refractivity: 59.8681 cm^3
• Polarizability: 22.953176 Å^3
• Polar Surface Area: 37.3 Å^2