1-(1,1-dioxo-1λ6-thiolan-3-yl)piperidine-4-carboxylic acid

• ChemBase ID: 117966
• Molecular Formular: C10H17NO4S
• Molecular Mass: 247.31128
• Monoisotopic Mass: 247.08782903
• SMILES: S1(=O)(=O)CC(N2CCC(C(=O)O)CC2)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C10H17NO4S/c12-10(13)8-1-4-11(5-2-8)9-3-6-16(14,15)7-9/h8-9H,1-7H2,(H,12,13)
• InChIKey: LZGSJQNRMQTUOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,1-dioxo-1λ^6-thiolan-3-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(1,1-dioxo-1λ^6-thiolan-3-yl)piperidine-4-carboxylic acid
• Synonyms: 1-(1,1-Dioxidotetrahydro-3-thienyl)piperidine-4-carboxylic acid; 1-(1,1-dioxidotetrahydro-3-thienyl)-4-piperidinecarboxylic acid

Database IDs

• CAS Number: 1052541-78-2
• MDL Number: MFCD07366393
• PubChem SID: 162098620
• PubChem CID: 16226756

CALCULATED PROPERTIES

• Acid pKa: 3.4730997
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.6548288
• LogD (pH = 7.4): -3.8791392
• Log P: -3.6591544
• Molar Refractivity: 58.921 cm^3
• Polarizability: 24.004274 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.48

Product Information

• Purity: 95+%