3-[(2-aminoethyl)amino]-4-hydroxy-1λ6-thiolane-1,1-dione hydrochloride

• ChemBase ID: 121835
• Molecular Formular: C6H15ClN2O3S
• Molecular Mass: 230.7129
• Monoisotopic Mass: 230.04919103
• SMILES: S1(=O)(=O)CC(C(C1)O)NCCN.Cl
• Canonical SMILES: NCCNC1CS(=O)(=O)CC1O.Cl
• InChI: InChI=1S/C6H14N2O3S.ClH/c7-1-2-8-5-3-12(10,11)4-6(5)9;/h5-6,8-9H,1-4,7H2;1H
• InChIKey: KNLFSJAVZWSRPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-aminoethyl)amino]-4-hydroxy-1λ^6-thiolane-1,1-dione hydrochloride
• IUPAC Traditional name: 3-[(2-aminoethyl)amino]-4-hydroxy-1λ^6-thiolane-1,1-dione hydrochloride
• Synonyms: 3-((2-aminoethyl)amino)-4-hydroxytetrahydrothiophene 1,1-dioxide hydrochloride

Database IDs

• PubChem SID: 162216188
• PubChem CID: 44665120

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

Product Information

• Salt Data: HCl

DETAILS

InterBioScreen - BB_SC-2746

2 Isomers