1-[4-(methylsulfanyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 254119
• Molecular Formular: C12H13NO3S
• Molecular Mass: 251.30152
• Monoisotopic Mass: 251.06161428
• SMILES: N1(C(=O)CC(C1)C(=O)O)c1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)N1CC(CC1=O)C(=O)O
• InChI: InChI=1S/C12H13NO3S/c1-17-10-4-2-9(3-5-10)13-7-8(12(15)16)6-11(13)14/h2-5,8H,6-7H2,1H3,(H,15,16)
• InChIKey: AJNDJEPFDFCOIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(methylsulfanyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-[4-(methylsulfanyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-[4-(methylthio)phenyl]-5-oxopyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD08444946
• PubChem SID: 164310029
• PubChem CID: 16228378

CALCULATED PROPERTIES

• Acid pKa: 3.7990568
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3942124
• LogD (pH = 7.4): -1.9539212
• Log P: 1.3088943
• Molar Refractivity: 65.777 cm^3
• Polarizability: 25.426651 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.28

Product Information

• Purity: 95%