4-(2-aminoethyl)-1λ6,4-thiomorpholine-1,1-dione dihydrochloride

• ChemBase ID: 257708
• Molecular Formular: C6H16Cl2N2O2S
• Molecular Mass: 251.17444
• Monoisotopic Mass: 250.03095412
• SMILES: S1(=O)(=O)CCN(CC1)CCN.Cl.Cl
• Canonical SMILES: NCCN1CCS(=O)(=O)CC1.Cl.Cl
• InChI: InChI=1S/C6H14N2O2S.2ClH/c7-1-2-8-3-5-11(9,10)6-4-8;;/h1-7H2;2*1H
• InChIKey: VEEGGSIXQDYQMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-aminoethyl)-1λ^6,4-thiomorpholine-1,1-dione dihydrochloride
• IUPAC Traditional name: 4-(2-aminoethyl)-1λ^6,4-thiomorpholine-1,1-dione dihydrochloride
• Synonyms: 2-(1,1-dioxidothiomorpholin-4-yl)ethanamine dihydrochloride

Database IDs

• CAS Number: 625106-56-1
• MDL Number: MFCD07779067
• PubChem SID: 164313618
• PubChem CID: 43810718

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.844497
• LogD (pH = 7.4): -3.5136704
• Log P: -1.9464575
• Molar Refractivity: 43.5397 cm^3
• Polarizability: 18.30856 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 258 - 260°C
• Hydrophobicity(logP): -1.297

Product Information

• Purity: 95%