3-{[3-(diethylamino)propyl]amino}-1$l^{6}-thiolane-1,1-dione

• ChemBase ID: 16486
• Molecular Formular: C11H24N2O2S
• Molecular Mass: 248.38546
• Monoisotopic Mass: 248.15584902
• SMILES: C1(CS(=O)(=O)CC1)NCCCN(CC)CC
• Canonical SMILES: CCN(CCCNC1CCS(=O)(=O)C1)CC
• InChI: InChI=1S/C11H24N2O2S/c1-3-13(4-2)8-5-7-12-11-6-9-16(14,15)10-11/h11-12H,3-10H2,1-2H3
• InChIKey: SPLKEQUSHJHMGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(diethylamino)propyl]amino}-1$l^{6}-thiolane-1,1-dione
• IUPAC Traditional name: 3-{[3-(diethylamino)propyl]amino}-1$l^{6}-thiolane-1,1-dione
• Synonyms: N'-(1,1-Dioxo-tetrahydro-1lambda*6*-thiophen-3-yl)-N,N-diethyl-propane-1,3-diamine

Database IDs

• MDL Number: MFCD06496397
• PubChem SID: 160979793
• PubChem CID: 649823

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.998226
• LogD (pH = 7.4): -2.4523897
• Log P: -0.6205747
• Molar Refractivity: 67.6261 cm^3
• Polarizability: 27.489622 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false