(2E)-3-{2,5-dimethyl-1-[4-(methylsulfanyl)phenyl]-1H-pyrrol-3-yl}prop-2-enoic acid

• ChemBase ID: 279989
• Molecular Formular: C16H17NO2S
• Molecular Mass: 287.37668
• Monoisotopic Mass: 287.09799979
• SMILES: n1(c(cc(c1C)/C=C/C(=O)O)C)c1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)n1c(C)cc(c1C)/C=C/C(=O)O
• InChI: InChI=1S/C16H17NO2S/c1-11-10-13(4-9-16(18)19)12(2)17(11)14-5-7-15(20-3)8-6-14/h4-10H,1-3H3,(H,18,19)/b9-4+
• InChIKey: JRPUJNBIUGAJRV-RUDMXATFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-{2,5-dimethyl-1-[4-(methylsulfanyl)phenyl]-1H-pyrrol-3-yl}prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-{2,5-dimethyl-1-[4-(methylsulfanyl)phenyl]pyrrol-3-yl}prop-2-enoic acid
• Synonyms: (2E)-3-{2,5-dimethyl-1-[4-(methylthio)phenyl]-1H-pyrrol-3-yl}acrylic acid

Database IDs

• MDL Number: MFCD08445163
• PubChem SID: 164335899
• PubChem CID: 16228580

CALCULATED PROPERTIES

• Acid pKa: 4.657814
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.700686
• LogD (pH = 7.4): 0.9049535
• Log P: 3.6006
• Molar Refractivity: 95.8706 cm^3
• Polarizability: 32.58905 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.008

Product Information

• Purity: 95%