3-hydroxy-4-(piperidin-1-yl)-1λ6-thiolane-1,1-dione

• ChemBase ID: 123975
• Molecular Formular: C9H17NO3S
• Molecular Mass: 219.30118
• Monoisotopic Mass: 219.09291441
• SMILES: S1(=O)(=O)CC(C(C1)O)N1CCCCC1
• Canonical SMILES: OC1CS(=O)(=O)CC1N1CCCCC1
• InChI: InChI=1S/C9H17NO3S/c11-9-7-14(12,13)6-8(9)10-4-2-1-3-5-10/h8-9,11H,1-7H2
• InChIKey: SNEPMRMWHXCLPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-4-(piperidin-1-yl)-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-hydroxy-4-(piperidin-1-yl)-1λ^6-thiolane-1,1-dione
• Synonyms: 3-hydroxy-4-(piperidin-1-yl)tetrahydrothiophene 1,1-dioxide

Database IDs

• PubChem SID: 162218328
• PubChem CID: 2851717

CALCULATED PROPERTIES

• Acid pKa: 13.713382
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3366807
• LogD (pH = 7.4): -1.0030757
• Log P: -0.86967546
• Molar Refractivity: 53.3646 cm^3
• Polarizability: 22.217329 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

InterBioScreen - BB_SC-8220

Isomers (4:1)