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

• ChemBase ID: 10801
• Molecular Formular: C6H13NO4S
• Molecular Mass: 195.23672
• Monoisotopic Mass: 195.0565289
• SMILES: S1(=O)(=O)CC(C(C1)O)NCCO
• Canonical SMILES: OCCNC1CS(=O)(=O)CC1O
• InChI: InChI=1S/C6H13NO4S/c8-2-1-7-5-3-12(10,11)4-6(5)9/h5-9H,1-4H2
• InChIKey: NAEPTSKEUROVQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-4-[(2-hydroxyethyl)amino]-1$l^{6}-thiolane-1,1-dione; 3-hydroxy-4-[(2-hydroxyethyl)amino]-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-hydroxy-4-[(2-hydroxyethyl)amino]-1$l^{6}-thiolane-1,1-dione; 3-hydroxy-4-[(2-hydroxyethyl)amino]-1λ^6-thiolane-1,1-dione
• Synonyms: 4-[(2-Hydroxyethyl)amino]tetrahydrothiophene-3-ol 1,1-dioxide; 4-(2-Hydroxyethylamino)-1,1-dioxotetrahydro-1-lambda*6*-thiophen-3-ol; 4-[(2-Hydroxyethyl)amino]tetrahydrothiophene-3-ol 1,1-dioxide hydrochloride; 4-(2-Hydroxy-ethylamino)-1,1-dioxo-tetrahydro-146-thiophen-3-ol; 4-[(2-hydroxyethyl)amino]tetrahydrothiophene-3-ol 1,1-dioxide; 3-hydroxy-4-[(2-hydroxyethyl)amino]-1$l^{6}-thiolane-1,1-dione

Database IDs

• CAS Number: 302581-36-8
• MDL Number: MFCD09033833; MFCD00456574
• PubChem SID: 160974108
• PubChem CID: 3093516

CALCULATED PROPERTIES

• Acid pKa: 13.714936
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.9206104
• LogD (pH = 7.4): -3.2422206
• Log P: -2.7931914
• Molar Refractivity: 42.2202 cm^3
• Polarizability: 18.13286 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Partition Coefficient: -1.345; -2.439
• Hydrophobicity(logP): -2.088

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%
• Salt Data: HCl
• Empirical Formula (Hill Notation): C6H13NO4S

DETAILS

Sigma Aldrich - CBR00554

Other Notes
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