2-(piperidin-3-yl)-1λ6-thiolane-1,1-dione

• ChemBase ID: 274226
• Molecular Formular: C9H17NO2S
• Molecular Mass: 203.30178
• Monoisotopic Mass: 203.09799979
• SMILES: S1(=O)(=O)C(C2CNCCC2)CCC1
• Canonical SMILES: O=S1(=O)CCCC1C1CCCNC1
• InChI: InChI=1S/C9H17NO2S/c11-13(12)6-2-4-9(13)8-3-1-5-10-7-8/h8-10H,1-7H2
• InChIKey: CLNYGCMPBRMPFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-3-yl)-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 2-(piperidin-3-yl)-1λ^6-thiolane-1,1-dione
• Synonyms: 2-(piperidin-3-yl)-1$l^{6}-thiolane-1,1-dione

Database IDs

• MDL Number: MFCD18838757
• PubChem SID: 164330136
• PubChem CID: 54593080

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.3843827
• LogD (pH = 7.4): -2.1910198
• Log P: -0.2329239
• Molar Refractivity: 52.3708 cm^3
• Polarizability: 21.56259 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.853

Product Information

• Purity: 95%