3-{[3-(diethylamino)propyl]amino}-4-hydroxy-1$l^{6}-thiolane-1,1-dione hydrochloride

• ChemBase ID: 30112
• Molecular Formular: C11H25ClN2O3S
• Molecular Mass: 300.8458
• Monoisotopic Mass: 300.12744135
• SMILES: S1(=O)(=O)CC(C(C1)O)NCCCN(CC)CC.Cl
• Canonical SMILES: CCN(CCCNC1CS(=O)(=O)CC1O)CC.Cl
• InChI: InChI=1S/C11H24N2O3S.ClH/c1-3-13(4-2)7-5-6-12-10-8-17(15,16)9-11(10)14;/h10-12,14H,3-9H2,1-2H3;1H
• InChIKey: UBLTXHMIKRDMJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(diethylamino)propyl]amino}-4-hydroxy-1$l^{6}-thiolane-1,1-dione hydrochloride
• IUPAC Traditional name: 3-{[3-(diethylamino)propyl]amino}-4-hydroxy-1$l^{6}-thiolane-1,1-dione hydrochloride
• Synonyms: 4-(3-Diethylamino-propylamino)-1,1-dioxo-tetrahydro-1lambda*6*-thiophen-3-ol hydrochloride

Database IDs

• MDL Number: MFCD11506418
• PubChem SID: 160993419
• PubChem CID: 46736373

CALCULATED PROPERTIES

• Acid pKa: 13.7207575
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -5.3584867
• LogD (pH = 7.4): -2.9154425
• Log P: -1.3108693
• Molar Refractivity: 68.3096 cm^3
• Polarizability: 28.12888 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false