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

• ChemBase ID: 114616
• Molecular Formular: C7H13NO4S
• Molecular Mass: 207.24742
• Monoisotopic Mass: 207.0565289
• SMILES: S1(=O)(=O)CC(NCC(=O)OC)CC1
• Canonical SMILES: COC(=O)CNC1CCS(=O)(=O)C1
• InChI: InChI=1S/C7H13NO4S/c1-12-7(9)4-8-6-2-3-13(10,11)5-6/h6,8H,2-5H2,1H3
• InChIKey: XRRWBSKHZINSPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11505417
• PubChem SID: 162100627
• PubChem CID: 17571589

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9037551
• LogD (pH = 7.4): -1.7905695
• Log P: -1.7889175
• Molar Refractivity: 46.0981 cm^3
• Polarizability: 19.48304 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.133

Product Information

• Purity: 95+%
• Salt Data: HCl