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

• ChemBase ID: 30111
• Molecular Formular: C9H21ClN2O3S
• Molecular Mass: 272.79264
• Monoisotopic Mass: 272.09614122
• SMILES: S1(=O)(=O)CC(C(C1)O)NCCCN(C)C.Cl
• Canonical SMILES: OC1CS(=O)(=O)CC1NCCCN(C)C.Cl
• InChI: InChI=1S/C9H20N2O3S.ClH/c1-11(2)5-3-4-10-8-6-15(13,14)7-9(8)12;/h8-10,12H,3-7H2,1-2H3;1H
• InChIKey: ZCWNJPKILUGSOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02073932
• PubChem SID: 160993418
• PubChem CID: 9549543

CALCULATED PROPERTIES

• Acid pKa: 13.720754
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -5.6680074
• LogD (pH = 7.4): -3.2968817
• Log P: -2.0244853
• Molar Refractivity: 58.8124 cm^3
• Polarizability: 24.461515 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false