3-[(3-aminopropyl)amino]-1λ6-thiolane-1,1-dione

• ChemBase ID: 124849
• Molecular Formular: C7H16N2O2S
• Molecular Mass: 192.27914
• Monoisotopic Mass: 192.09324876
• SMILES: S1(=O)(=O)CC(CC1)NCCCN
• Canonical SMILES: NCCCNC1CCS(=O)(=O)C1
• InChI: InChI=1S/C7H16N2O2S/c8-3-1-4-9-7-2-5-12(10,11)6-7/h7,9H,1-6,8H2
• InChIKey: VKDWXKHHIBZVOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-aminopropyl)amino]-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-[(3-aminopropyl)amino]-1λ^6-thiolane-1,1-dione
• Synonyms: 3-((3-aminopropyl)amino)tetrahydrothiophene 1,1-dioxide

Database IDs

• PubChem SID: 162219202
• PubChem CID: 43511754

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -7.322666
• LogD (pH = 7.4): -4.9405103
• Log P: -2.149819
• Molar Refractivity: 48.0596 cm^3
• Polarizability: 20.141441 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true