3-[(2-aminoethyl)amino]-1λ6-thiolane-1,1-dione

• ChemBase ID: 113444
• Molecular Formular: C6H14N2O2S
• Molecular Mass: 178.25256
• Monoisotopic Mass: 178.0775987
• SMILES: S1(=O)(=O)CC(CC1)NCCN
• Canonical SMILES: NCCNC1CCS(=O)(=O)C1
• InChI: InChI=1S/C6H14N2O2S/c7-2-3-8-6-1-4-11(9,10)5-6/h6,8H,1-5,7H2
• InChIKey: JPQPFWVFPFIZQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-aminoethyl)amino]-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-[(2-aminoethyl)amino]-1λ^6-thiolane-1,1-dione
• Synonyms: N-(1,1-Dioxidotetrahydro-3-thienyl)ethane-1,2-diamine dihydrochloride

Database IDs

• PubChem SID: 162106888
• PubChem CID: 2772236

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.868481
• LogD (pH = 7.4): -3.885025
• Log P: -2.2097785
• Molar Refractivity: 43.1942 cm^3
• Polarizability: 18.30856 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.542

Product Information

• Purity: 95+%
• Salt Data: 2 HCl