3-(piperazin-1-yl)-1$l^{6}-thiolane-1,1-dione

• ChemBase ID: 50884
• Molecular Formular: C8H16N2O2S
• Molecular Mass: 204.28984
• Monoisotopic Mass: 204.09324876
• SMILES: S1(=O)(=O)CC(N2CCNCC2)CC1
• Canonical SMILES: O=S1(=O)CCC(C1)N1CCNCC1
• InChI: InChI=1S/C8H16N2O2S/c11-13(12)6-1-8(7-13)10-4-2-9-3-5-10/h8-9H,1-7H2
• InChIKey: CNOXWQHELZMCQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperazin-1-yl)-1$l^{6}-thiolane-1,1-dione; 3-(piperazin-1-yl)-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-(piperazin-1-yl)-1$l^{6}-thiolane-1,1-dione; 3-(piperazin-1-yl)-1λ^6-thiolane-1,1-dione
• Synonyms: 1-(1,1-dioxidotetrahydro-3-thienyl)piperazine; 1-(1,1-Dioxo-tetrahydro-1lambda*6*-thiophen-3-yl)-piperazine; 3-(piperazin-1-yl)tetrahydrothiophene 1,1-dioxide

Database IDs

• CAS Number: 110469-63-1
• MDL Number: MFCD06655783
• PubChem SID: 162055647
• PubChem CID: 4962357

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.6239705
• LogD (pH = 7.4): -3.180714
• Log P: -1.5656753
• Molar Refractivity: 51.2945 cm^3
• Polarizability: 21.257298 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false