3-{[3-(morpholin-4-yl)propyl]amino}-1$l^{6}-thiolane-1,1-dione

• ChemBase ID: 16580
• Molecular Formular: C11H22N2O3S
• Molecular Mass: 262.36898
• Monoisotopic Mass: 262.13511357
• SMILES: C1(CCS(=O)(=O)C1)NCCCN1CCOCC1
• Canonical SMILES: O=S1(=O)CCC(C1)NCCCN1CCOCC1
• InChI: InChI=1S/C11H22N2O3S/c14-17(15)9-2-11(10-17)12-3-1-4-13-5-7-16-8-6-13/h11-12H,1-10H2
• InChIKey: SETQMGXGFXNVLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(morpholin-4-yl)propyl]amino}-1$l^{6}-thiolane-1,1-dione
• IUPAC Traditional name: 3-{[3-(morpholin-4-yl)propyl]amino}-1$l^{6}-thiolane-1,1-dione
• Synonyms: (1,1-Dioxo-tetrahydro-1lambda*6*-thiophen-3-yl)-(3-morpholin-4-yl-propyl)-amine

Database IDs

• MDL Number: MFCD02360514
• PubChem SID: 160979887
• PubChem CID: 3144943

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.6091757
• LogD (pH = 7.4): -3.0416067
• Log P: -1.5526911
• Molar Refractivity: 67.2034 cm^3
• Polarizability: 27.48064 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false