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

• ChemBase ID: 256879
• Molecular Formular: C6H14N2O2S
• Molecular Mass: 178.25256
• Monoisotopic Mass: 178.0775987
• SMILES: S1(=O)(=O)CCN(CC1)CCN
• Canonical SMILES: NCCN1CCS(=O)(=O)CC1
• InChI: InChI=1S/C6H14N2O2S/c7-1-2-8-3-5-11(9,10)6-4-8/h1-7H2
• InChIKey: NICIHZYGEQHDPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 89937-52-0
• MDL Number: MFCD03840680
• PubChem SID: 164312789
• PubChem CID: 2760618

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

• Hydrophobicity(logP): -1.297

Product Information

• Purity: 95%; 97%