2-{[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl}acetic acid

• ChemBase ID: 11501
• Molecular Formular: C10H17NO3S
• Molecular Mass: 231.31188
• Monoisotopic Mass: 231.09291441
• SMILES: N1(C(=O)CSCC(=O)O)CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)C(=O)CSCC(=O)O
• InChI: InChI=1S/C10H17NO3S/c1-8-2-4-11(5-3-8)9(12)6-15-7-10(13)14/h8H,2-7H2,1H3,(H,13,14)
• InChIKey: PYMSAOVFQJDATH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl}acetic acid
• IUPAC Traditional name: {[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl}acetic acid
• Synonyms: [2-(4-Methyl-piperidin-1-yl)-2-oxo-ethylsulfanyl]-acetic acid

Database IDs

• CAS Number: 436087-11-5
• MDL Number: MFCD03444933
• PubChem SID: 160974808
• PubChem CID: 822173

CALCULATED PROPERTIES

• Acid pKa: 4.1482277
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.033127
• LogD (pH = 7.4): -2.7333326
• Log P: 0.33467308
• Molar Refractivity: 59.6623 cm^3
• Polarizability: 23.261786 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false