3-{[3-(morpholin-4-yl)propyl]amino}-1λ6-thiolane-1,1-dione hydrochloride

• ChemBase ID: 249026
• Molecular Formular: C11H23ClN2O3S
• Molecular Mass: 298.82992
• Monoisotopic Mass: 298.11179129
• SMILES: S1(=O)(=O)CC(CC1)NCCCN1CCOCC1.Cl
• Canonical SMILES: O=S1(=O)CCC(C1)NCCCN1CCOCC1.Cl
• InChI: InChI=1S/C11H22N2O3S.ClH/c14-17(15)9-2-11(10-17)12-3-1-4-13-5-7-16-8-6-13;/h11-12H,1-10H2;1H
• InChIKey: WZBUOEXEFLKTIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(morpholin-4-yl)propyl]amino}-1λ^6-thiolane-1,1-dione hydrochloride
• IUPAC Traditional name: 3-{[3-(morpholin-4-yl)propyl]amino}-1λ^6-thiolane-1,1-dione hydrochloride
• Synonyms: N-(1,1-dioxidotetrahydrothien-3-yl)-N-(3-morpholin-4-ylpropyl)amine hydrochloride

Database IDs

• MDL Number: MFCD08447227
• PubChem SID: 164304936
• PubChem CID: 43810435

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

Physical Property

• Hydrophobicity(logP): -0.96

Product Information

• Purity: 95%
• Salt Data: HCl