potassium 2-[(1,1-dioxo-1λ6-thiolan-3-yl)amino]acetate

• ChemBase ID: 113443
• Molecular Formular: C6H10KNO4S
• Molecular Mass: 231.3112
• Monoisotopic Mass: 230.99676049
• SMILES: S1(=O)(=O)CC(NCC(=O)[O-])CC1.[K+]
• Canonical SMILES: [O-]C(=O)CNC1CCS(=O)(=O)C1.[K+]
• InChI: InChI=1S/C6H11NO4S.K/c8-6(9)3-7-5-1-2-12(10,11)4-5;/h5,7H,1-4H2,(H,8,9);/q;+1/p-1
• InChIKey: UQPXSOVQRSEZJK-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 2-[(1,1-dioxo-1λ^6-thiolan-3-yl)amino]acetate
• IUPAC Traditional name: potassium 2-[(1,1-dioxo-1λ^6-thiolan-3-yl)amino]acetate
• Synonyms: Potassium N-(1,1-dioxidotetrahydro-3-thienyl)glycinate

Database IDs

• MDL Number: MFCD03038372
• PubChem SID: 162097856
• PubChem CID: 18876356

CALCULATED PROPERTIES

• Acid pKa: 1.1423442
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.4057984
• LogD (pH = 7.4): -4.4225144
• Log P: -4.4056835
• Molar Refractivity: 52.1661 cm^3
• Polarizability: 17.317621 Å^3
• Polar Surface Area: 86.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.06

Product Information

• Purity: 95+%
• Salt Data: K+