4-(3-aminopropyl)-1λ6,4-thiomorpholine-1,1-dione hydrochloride

• ChemBase ID: 247181
• Molecular Formular: C7H17ClN2O2S
• Molecular Mass: 228.74008
• Monoisotopic Mass: 228.06992647
• SMILES: S1(=O)(=O)CCN(CC1)CCCN.Cl
• Canonical SMILES: NCCCN1CCS(=O)(=O)CC1.Cl
• InChI: InChI=1S/C7H16N2O2S.ClH/c8-2-1-3-9-4-6-12(10,11)7-5-9;/h1-8H2;1H
• InChIKey: KHPVSAOPCZVPDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-aminopropyl)-1λ^6,4-thiomorpholine-1,1-dione hydrochloride
• IUPAC Traditional name: 4-(3-aminopropyl)-1λ^6,4-thiomorpholine-1,1-dione hydrochloride
• Synonyms: 4-(3-aminopropyl)-1$l^{6},4-thiomorpholine-1,1-dione hydrochloride

Database IDs

• PubChem SID: 164303091
• PubChem CID: 71758161

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.8959327
• LogD (pH = 7.4): -4.171111
• Log P: -1.8864979
• Molar Refractivity: 48.4051 cm^3
• Polarizability: 20.141441 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): -1.067

Product Information

• Purity: 95%