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

• ChemBase ID: 12559
• Molecular Formular: C6H13NO3S
• Molecular Mass: 179.23732
• Monoisotopic Mass: 179.06161428
• SMILES: C1C(CS(=O)(=O)C1)NCCO
• Canonical SMILES: OCCNC1CCS(=O)(=O)C1
• InChI: InChI=1S/C6H13NO3S/c8-3-2-7-6-1-4-11(9,10)5-6/h6-8H,1-5H2
• InChIKey: MPACUVIDHVFZBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-hydroxyethyl)amino]-1$l^{6}-thiolane-1,1-dione; 3-[(2-hydroxyethyl)amino]-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-[(2-hydroxyethyl)amino]-1$l^{6}-thiolane-1,1-dione; 3-[(2-hydroxyethyl)amino]-1λ^6-thiolane-1,1-dione
• Synonyms: 2-[(1,1-dioxidotetrahydro-3-thienyl)amino]ethanol; 2-(1,1-Dioxo-tetrahydro-1lambda*6*-thiophen-3-yl-amino)-ethanol; 2-[(1,1-dioxidotetrahydrothien-3-yl)amino]ethanol; 2-[(1,1-Dioxidotetrahydro-3-thienyl)amino]ethanol hydrochloride

Database IDs

• CAS Number: 58903-81-4
• MDL Number: MFCD00456573; MFCD07754306
• PubChem SID: 160975866
• PubChem CID: 422971

CALCULATED PROPERTIES

• Acid pKa: 15.601648
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.6812077
• LogD (pH = 7.4): -2.95095
• Log P: -2.102897
• Molar Refractivity: 41.5367 cm^3
• Polarizability: 17.447266 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40 - 42°C
• Partition Coefficient: -0.33
• Hydrophobicity(logP): -2.083

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%
• Salt Data: HCl