3-(piperazine-1-carbonyl)-1λ6-thiolane-1,1-dione hydrochloride

• ChemBase ID: 251805
• Molecular Formular: C9H17ClN2O3S
• Molecular Mass: 268.76088
• Monoisotopic Mass: 268.06484109
• SMILES: S1(=O)(=O)CC(C(=O)N2CCNCC2)CC1.Cl
• Canonical SMILES: O=C(C1CCS(=O)(=O)C1)N1CCNCC1.Cl
• InChI: InChI=1S/C9H16N2O3S.ClH/c12-9(11-4-2-10-3-5-11)8-1-6-15(13,14)7-8;/h8,10H,1-7H2;1H
• InChIKey: WQQAHYCXAXWNKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperazine-1-carbonyl)-1λ^6-thiolane-1,1-dione hydrochloride
• IUPAC Traditional name: 3-(piperazine-1-carbonyl)-1λ^6-thiolane-1,1-dione hydrochloride
• Synonyms: 1-[(1,1-dioxidotetrahydrothien-3-yl)carbonyl]piperazine hydrochloride

Database IDs

• MDL Number: MFCD07838295
• PubChem SID: 164307715
• PubChem CID: 16276555

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.201302
• LogD (pH = 7.4): -2.5333965
• Log P: -2.1076627
• Molar Refractivity: 56.3649 cm^3
• Polarizability: 22.83653 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.586

Product Information

• Purity: 95%
• Salt Data: HCl