2-[(1,1-dioxo-1$l^{6}-thiolan-3-yl)amino]acetic acid

• ChemBase ID: 10799
• Molecular Formular: C6H11NO4S
• Molecular Mass: 193.22084
• Monoisotopic Mass: 193.04087884
• SMILES: O=C(O)CNC1CCS(=O)(=O)C1
• Canonical SMILES: OC(=O)CNC1CCS(=O)(=O)C1
• InChI: InChI=1S/C6H11NO4S/c8-6(9)3-7-5-1-2-12(10,11)4-5/h5,7H,1-4H2,(H,8,9)
• InChIKey: NLJKAAYXSDTMSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1,1-dioxo-1$l^{6}-thiolan-3-yl)amino]acetic acid; 2-[(1,1-dioxo-1λ^6-thiolan-3-yl)amino]acetic acid
• IUPAC Traditional name: [(1,1-dioxo-1$l^{6}-thiolan-3-yl)amino]acetic acid; [(1,1-dioxo-1λ^6-thiolan-3-yl)amino]acetic acid
• Synonyms: 2-((1,1-dioxidotetrahydrothiophen-3-yl)amino)acetic acid; 3-[(Carboxymethy)lamino]thiolane 1,1-dioxide; N-(1,1-Dioxidotetrahydrothien-3-yl)glycine; [(1,1-Dioxidotetrahydrothien-3-yl)amino]acetic acid; (1,1-Dioxotetrahydro-1-lambda*6*-thiophen-3-yl-amino)acetic acid; N-(1,1-Dioxidotetrahydro-3-thienyl)glycine; N-(1,1-Dioxidotetrahydro-3-thienyl)glycine hydrochloride

Database IDs

• CAS Number: 51070-56-5
• MDL Number: MFCD00456684; MFCD00462458
• PubChem SID: 160974106
• PubChem CID: 2735704

CALCULATED PROPERTIES

• Acid pKa: 1.1423442
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.4057984
• LogD (pH = 7.4): -4.4225144
• Log P: -4.4056835
• Molar Refractivity: 41.329 cm^3
• Polarizability: 17.4344 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 241 - 243°C; 268-270°C
• Partition Coefficient: -0.131; -1.225
• Hydrophobicity(logP): -3.791

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%
• Salt Data: HCl