3-[(2-hydroxyethyl)amino]-1λ6-thiolane-1,1-dione hydrochloride

• ChemBase ID: 143753
• Molecular Formular: C6H14ClNO3S
• Molecular Mass: 215.69826
• Monoisotopic Mass: 215.03829199
• SMILES: C1CS(=O)(=O)CC1NCCO.Cl
• Canonical SMILES: OCCNC1CCS(=O)(=O)C1.Cl
• InChI: InChI=1S/C6H13NO3S.ClH/c8-3-2-7-6-1-4-11(9,10)5-6;/h6-8H,1-5H2;1H
• InChIKey: DVLLSFLKNWESFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-hydroxyethyl)amino]-1λ^6-thiolane-1,1-dione hydrochloride
• IUPAC Traditional name: 3-[(2-hydroxyethyl)amino]-1λ^6-thiolane-1,1-dione hydrochloride
• Synonyms: 2-[(1,1-Dioxidotetrahydro-3-thienyl)amino]ethanol hydrochloride

Database IDs

• MDL Number: MFCD07754306
• PubChem SID: 162237970
• PubChem CID: 16896370

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

Product Information

• Empirical Formula (Hill Notation): C6H14ClNO3S

DETAILS

Sigma Aldrich - CBR00933

Other Notes
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Legal Information
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