methyl 5-bromo-2-(methylsulfanyl)benzoate

• ChemBase ID: 87925
• Molecular Formular: C9H9BrO2S
• Molecular Mass: 261.13556
• Monoisotopic Mass: 259.95066253
• SMILES: O=C(c1c(ccc(c1)Br)SC)OC
• Canonical SMILES: COC(=O)c1cc(Br)ccc1SC
• InChI: InChI=1S/C9H9BrO2S/c1-12-9(11)7-5-6(10)3-4-8(7)13-2/h3-5H,1-2H3
• InChIKey: AUJZLQVDLUTYLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-bromo-2-(methylsulfanyl)benzoate
• IUPAC Traditional name: methyl 5-bromo-2-(methylsulfanyl)benzoate
• Synonyms: Methyl 5-bromo-2-(methylthio)benzoate 96%

Database IDs

• MDL Number: MFCD09258758
• PubChem SID: 162074965
• PubChem CID: 26966744

CALCULATED PROPERTIES

• Polarizability: 22.475622 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3736925
• LogD (pH = 7.4): 3.3736925
• Log P: 3.3736925
• Molar Refractivity: 58.465 cm^3

PROPERTIES

Safety Information

• Storage Warning: Irritant