methyl 2-{[(2,5-dimethylphenyl)methyl]sulfanyl}benzoate

• ChemBase ID: 40090
• Molecular Formular: C17H18O2S
• Molecular Mass: 286.38862
• Monoisotopic Mass: 286.10275082
• SMILES: c1(C(=O)OC)c(SCc2c(ccc(c2)C)C)cccc1
• Canonical SMILES: COC(=O)c1ccccc1SCc1cc(C)ccc1C
• InChI: InChI=1S/C17H18O2S/c1-12-8-9-13(2)14(10-12)11-20-16-7-5-4-6-15(16)17(18)19-3/h4-10H,11H2,1-3H3
• InChIKey: PUYXEVSNSWDGPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[(2,5-dimethylphenyl)methyl]sulfanyl}benzoate
• IUPAC Traditional name: methyl 2-{[(2,5-dimethylphenyl)methyl]sulfanyl}benzoate
• Synonyms: methyl 2-[(2,5-dimethylbenzyl)sulfanyl]benzenecarboxylate; Methyl 2-[(2,5-dimethylbenzyl)sulfanyl]-benzenecarboxylate

Database IDs

• MDL Number: MFCD03001234
• PubChem SID: 162044853
• PubChem CID: 2763385

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.2524776
• LogD (pH = 7.4): 5.2524776
• Log P: 5.2524776
• Molar Refractivity: 85.5864 cm^3
• Polarizability: 32.771618 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 135 - 137 °C; 135-137°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%