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

• ChemBase ID: 812661
• Molecular Formular: C7H16N2O2S
• Molecular Mass: 192.27914
• Monoisotopic Mass: 192.09324876
• SMILES: C1CS(=O)(=O)CCN1CCCN
• Canonical SMILES: NCCCN1CCS(=O)(=O)CC1
• InChI: InChI=1S/C7H16N2O2S/c8-2-1-3-9-4-6-12(10,11)7-5-9/h1-8H2
• InChIKey: FSRMWCVZAUEPEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-aminopropyl)-1λ^6-thiomorpholine-1,1-dione
• IUPAC Traditional name: 4-(3-aminopropyl)-1λ^6-thiomorpholine-1,1-dione
• Synonyms: 4-(3-AMINOPROPYL)THIOMORPHOLINE 1,1-DIOXIDE

Database IDs

• CAS Number: 90000-25-2

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

Product Information

• Purity: 98%