4-(2-aminoethyl)-1λ4,4-thiomorpholin-1-one dihydrochloride

• ChemBase ID: 284460
• Molecular Formular: C6H16Cl2N2OS
• Molecular Mass: 235.17504
• Monoisotopic Mass: 234.0360395
• SMILES: S1(=O)CCN(CC1)CCN.Cl.Cl
• Canonical SMILES: NCCN1CCS(=O)CC1.Cl.Cl
• InChI: InChI=1S/C6H14N2OS.2ClH/c7-1-2-8-3-5-10(9)6-4-8;;/h1-7H2;2*1H
• InChIKey: FBBPFOCASNKIAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-aminoethyl)-1λ^4,4-thiomorpholin-1-one dihydrochloride
• IUPAC Traditional name: 4-(2-aminoethyl)-1λ^4,4-thiomorpholin-1-one dihydrochloride
• Synonyms: 4-(2-aminoethyl)-1$l^{4},4-thiomorpholin-1-one dihydrochloride

Database IDs

• MDL Number: MFCD20502154
• PubChem SID: 180669991
• PubChem CID: 54595991

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -5.009478
• LogD (pH = 7.4): -3.8084838
• Log P: -2.0533514
• Molar Refractivity: 44.8905 cm^3
• Polarizability: 17.722933 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.213

Product Information

• Purity: 95%