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

• ChemBase ID: 23930
• Molecular Formular: C11H25ClN2O2S
• Molecular Mass: 284.8464
• Monoisotopic Mass: 284.13252673
• SMILES: C1(CS(=O)(=O)CC1)NCCCN(CC)CC.Cl
• Canonical SMILES: CCN(CCCNC1CCS(=O)(=O)C1)CC.Cl
• InChI: InChI=1S/C11H24N2O2S.ClH/c1-3-13(4-2)8-5-7-12-11-6-9-16(14,15)10-11;/h11-12H,3-10H2,1-2H3;1H
• InChIKey: OVJQOTKFELZNEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09997547
• PubChem SID: 160987237
• PubChem CID: 6603363

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