3-{[2-(diethylamino)ethyl]amino}-1λ6-thiolane-1,1-dione

• ChemBase ID: 250085
• Molecular Formular: C10H22N2O2S
• Molecular Mass: 234.35888
• Monoisotopic Mass: 234.14019895
• SMILES: S1(=O)(=O)CC(CC1)NCCN(CC)CC
• Canonical SMILES: CCN(CCNC1CCS(=O)(=O)C1)CC
• InChI: InChI=1S/C10H22N2O2S/c1-3-12(4-2)7-6-11-10-5-8-15(13,14)9-10/h10-11H,3-9H2,1-2H3
• InChIKey: JDGBZZMJOOCQCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(diethylamino)ethyl]amino}-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-{[2-(diethylamino)ethyl]amino}-1λ^6-thiolane-1,1-dione
• Synonyms: N'-(1,1-dioxidotetrahydrothien-3-yl)-N,N-diethylethane-1,2-diamine

Database IDs

• MDL Number: MFCD07339192
• PubChem SID: 164305995
• PubChem CID: 16226707

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.5180714
• LogD (pH = 7.4): -1.8101264
• Log P: -0.6805344
• Molar Refractivity: 62.7607 cm^3
• Polarizability: 25.650703 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193 - 195°C
• Hydrophobicity(logP): -0.053

Product Information

• Purity: 95%