2-methyl-1-[2-(methylsulfanyl)ethyl]-5-phenyl-1H-pyrrole-3-carboxylic acid

• ChemBase ID: 74183
• Molecular Formular: C15H17NO2S
• Molecular Mass: 275.36598
• Monoisotopic Mass: 275.09799979
• SMILES: n1(CCSC)c(cc(c1C)C(=O)O)c1ccccc1
• Canonical SMILES: CSCCn1c(cc(c1C)C(=O)O)c1ccccc1
• InChI: InChI=1S/C15H17NO2S/c1-11-13(15(17)18)10-14(16(11)8-9-19-2)12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3,(H,17,18)
• InChIKey: CRMIMMZBNCPQQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-[2-(methylsulfanyl)ethyl]-5-phenyl-1H-pyrrole-3-carboxylic acid
• IUPAC Traditional name: 2-methyl-1-[2-(methylsulfanyl)ethyl]-5-phenylpyrrole-3-carboxylic acid
• Synonyms: 2-Methyl-1-(2-methylthioethyl)-5-phenylpyrrole-3-carboxylic acid

Database IDs

• MDL Number: MFCD01567240
• PubChem SID: 162039102
• PubChem CID: 2736901

CALCULATED PROPERTIES

• Acid pKa: 3.3801467
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3869996
• LogD (pH = 7.4): 0.08569718
• Log P: 3.4935458
• Molar Refractivity: 80.259 cm^3
• Polarizability: 31.583529 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168-171°C

Safety Information

• Storage Warning: Irritant