4-(2-aminopropanoyl)-1λ6,4-thiomorpholine-1,1-dione hydrochloride

• ChemBase ID: 269766
• Molecular Formular: C7H15ClN2O3S
• Molecular Mass: 242.7236
• Monoisotopic Mass: 242.04919103
• SMILES: S1(=O)(=O)CCN(C(=O)C(N)C)CC1.Cl
• Canonical SMILES: CC(C(=O)N1CCS(=O)(=O)CC1)N.Cl
• InChI: InChI=1S/C7H14N2O3S.ClH/c1-6(8)7(10)9-2-4-13(11,12)5-3-9;/h6H,2-5,8H2,1H3;1H
• InChIKey: YILXRMFDCIDGQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-aminopropanoyl)-1λ^6,4-thiomorpholine-1,1-dione hydrochloride
• IUPAC Traditional name: 4-(2-aminopropanoyl)-1λ^6,4-thiomorpholine-1,1-dione hydrochloride
• Synonyms: 4-(2-aminopropanoyl)-1$l^{6},4-thiomorpholine-1,1-dione hydrochloride

Database IDs

• MDL Number: MFCD16990686
• PubChem SID: 164325676
• PubChem CID: 50988105

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.6531944
• LogD (pH = 7.4): -2.9588068
• Log P: -2.277945
• Molar Refractivity: 47.7147 cm^3
• Polarizability: 19.89596 Å^3
• Polar Surface Area: 80.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 276 - 278°C
• Hydrophobicity(logP): -1.712

Product Information

• Purity: 95%