2-[(1,1-dioxo-1λ6-thiolan-3-yl)amino]acetic acid hydrochloride

• ChemBase ID: 269417
• Molecular Formular: C6H12ClNO4S
• Molecular Mass: 229.68178
• Monoisotopic Mass: 229.01755655
• SMILES: S1(=O)(=O)CC(NCC(=O)O)CC1.Cl
• Canonical SMILES: OC(=O)CNC1CCS(=O)(=O)C1.Cl
• InChI: InChI=1S/C6H11NO4S.ClH/c8-6(9)3-7-5-1-2-12(10,11)4-5;/h5,7H,1-4H2,(H,8,9);1H
• InChIKey: BQOGPKYVTQMVRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1,1-dioxo-1λ^6-thiolan-3-yl)amino]acetic acid hydrochloride
• IUPAC Traditional name: [(1,1-dioxo-1λ^6-thiolan-3-yl)amino]acetic acid hydrochloride
• Synonyms: [(1,1-dioxidotetrahydrothien-3-yl)amino]acetic acid hydrochloride

Database IDs

• MDL Number: MFCD00456684
• PubChem SID: 164325327
• PubChem CID: 50988792

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: 242 - 244°C
• Hydrophobicity(logP): -1.448

Product Information

• Purity: 95%