3-[(2-aminoethyl)amino]-4-hydroxy-1$l^{6}-thiolane-1,1-dione

• ChemBase ID: 10805
• Molecular Formular: C6H14N2O3S
• Molecular Mass: 194.25196
• Monoisotopic Mass: 194.07251332
• SMILES: C1(C(CS(=O)(=O)C1)O)NCCN
• Canonical SMILES: NCCNC1CS(=O)(=O)CC1O
• InChI: InChI=1S/C6H14N2O3S/c7-1-2-8-5-3-12(10,11)4-6(5)9/h5-6,8-9H,1-4,7H2
• InChIKey: TVJAKFQXZATUHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-aminoethyl)amino]-4-hydroxy-1$l^{6}-thiolane-1,1-dione
• IUPAC Traditional name: 3-[(2-aminoethyl)amino]-4-hydroxy-1$l^{6}-thiolane-1,1-dione
• Synonyms: 4-(2-Aminoethylamino)-1,1-dioxotetrahydro-1lambda-*6*-thiophen-3-ol

Database IDs

• MDL Number: MFCD00456621
• PubChem SID: 160974112
• PubChem CID: 2772237

CALCULATED PROPERTIES

• Acid pKa: 13.720674
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -6.1974087
• LogD (pH = 7.4): -4.506853
• Log P: -2.9000733
• Molar Refractivity: 43.8777 cm^3
• Polarizability: 18.975882 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false