2-{[2-oxo-2-(piperidin-1-yl)ethyl]sulfanyl}acetic acid

• ChemBase ID: 11508
• Molecular Formular: C9H15NO3S
• Molecular Mass: 217.2853
• Monoisotopic Mass: 217.07726435
• SMILES: N1(C(=O)CSCC(=O)O)CCCCC1
• Canonical SMILES: O=C(N1CCCCC1)CSCC(=O)O
• InChI: InChI=1S/C9H15NO3S/c11-8(6-14-7-9(12)13)10-4-2-1-3-5-10/h1-7H2,(H,12,13)
• InChIKey: FKLFIGFFMAEGRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-oxo-2-(piperidin-1-yl)ethyl]sulfanyl}acetic acid
• IUPAC Traditional name: {[2-oxo-2-(piperidin-1-yl)ethyl]sulfanyl}acetic acid
• Synonyms: (2-Oxo-2-piperidin-1-yl-ethylsulfanyl)-acetic acid; [(2-oxo-2-piperidin-1-ylethyl)thio]acetic acid

Database IDs

• CAS Number: 436087-13-7
• MDL Number: MFCD03042177
• PubChem SID: 160974815
• PubChem CID: 822179

CALCULATED PROPERTIES

• Acid pKa: 4.3064413
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1708629
• LogD (pH = 7.4): -2.9106405
• Log P: 0.04765398
• Molar Refractivity: 55.1137 cm^3
• Polarizability: 21.433939 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91 - 93°C
• Hydrophobicity(logP): 0.369

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%