4-(1-amino-2-methylpropan-2-yl)-1λ4,4-thiomorpholin-1-one dihydrochloride

• ChemBase ID: 274236
• Molecular Formular: C8H20Cl2N2OS
• Molecular Mass: 263.2282
• Monoisotopic Mass: 262.06733963
• SMILES: S1(=O)CCN(C(CN)(C)C)CC1.Cl.Cl
• Canonical SMILES: NCC(N1CCS(=O)CC1)(C)C.Cl.Cl
• InChI: InChI=1S/C8H18N2OS.2ClH/c1-8(2,7-9)10-3-5-12(11)6-4-10;;/h3-7,9H2,1-2H3;2*1H
• InChIKey: UHKLYAAFRWJAFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18785630
• PubChem SID: 164330146
• PubChem CID: 54593085

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.366831
• LogD (pH = 7.4): -3.1822948
• Log P: -1.3561997
• Molar Refractivity: 53.9475 cm^3
• Polarizability: 21.403389 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Hydrophobicity(logP): -0.505

Product Information

• Purity: 95%