2-amino-1-(thiomorpholin-4-yl)propan-1-one hydrochloride

• ChemBase ID: 270787
• Molecular Formular: C7H15ClN2OS
• Molecular Mass: 210.7248
• Monoisotopic Mass: 210.05936179
• SMILES: C(=O)(N1CCSCC1)C(N)C.Cl
• Canonical SMILES: CC(C(=O)N1CCSCC1)N.Cl
• InChI: InChI=1S/C7H14N2OS.ClH/c1-6(8)7(10)9-2-4-11-5-3-9;/h6H,2-5,8H2,1H3;1H
• InChIKey: IXTWDQIRKQOTPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(thiomorpholin-4-yl)propan-1-one hydrochloride
• IUPAC Traditional name: 2-amino-1-(thiomorpholin-4-yl)propan-1-one hydrochloride
• Synonyms: 2-amino-1-(thiomorpholin-4-yl)propan-1-one hydrochloride

Database IDs

• MDL Number: MFCD17976991
• PubChem SID: 164326697
• PubChem CID: 50988106

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.2272625
• LogD (pH = 7.4): -1.5976871
• Log P: -0.577143
• Molar Refractivity: 47.473 cm^3
• Polarizability: 18.697348 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.011

Product Information

• Purity: 95%