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

• ChemBase ID: 235903
• Molecular Formular: C12H13NO3S
• Molecular Mass: 251.30152
• Monoisotopic Mass: 251.06161428
• SMILES: N1(C(=O)CC(C1)C(=O)O)c1cc(SC)ccc1
• Canonical SMILES: CSc1cccc(c1)N1CC(CC1=O)C(=O)O
• InChI: InChI=1S/C12H13NO3S/c1-17-10-4-2-3-9(6-10)13-7-8(12(15)16)5-11(13)14/h2-4,6,8H,5,7H2,1H3,(H,15,16)
• InChIKey: NHDHIMKQGYJLII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 63674-52-2
• MDL Number: MFCD03988235
• PubChem SID: 164291813
• PubChem CID: 3859249

CALCULATED PROPERTIES

• Acid pKa: 4.0025377
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.19815108
• LogD (pH = 7.4): -1.8487183
• Log P: 1.3088943
• Molar Refractivity: 65.777 cm^3
• Polarizability: 25.427784 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%