methyl 2-[methyl(thiolan-3-yl)amino]acetate

• ChemBase ID: 241531
• Molecular Formular: C8H15NO2S
• Molecular Mass: 189.2752
• Monoisotopic Mass: 189.08234973
• SMILES: N(CC(=O)OC)(C1CCSC1)C
• Canonical SMILES: COC(=O)CN(C1CSCC1)C
• InChI: InChI=1S/C8H15NO2S/c1-9(5-8(10)11-2)7-3-4-12-6-7/h7H,3-6H2,1-2H3
• InChIKey: IYNRJSWZESYWNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[methyl(thiolan-3-yl)amino]acetate
• IUPAC Traditional name: methyl 2-[methyl(thiolan-3-yl)amino]acetate
• Synonyms: methyl 2-[methyl(thiolan-3-yl)amino]acetate

Database IDs

• MDL Number: MFCD11634240
• PubChem SID: 164297441
• PubChem CID: 43296859

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.8841549
• LogD (pH = 7.4): 0.35000217
• Log P: 0.45083988
• Molar Refractivity: 50.5835 cm^3
• Polarizability: 20.099705 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.028

Product Information

• Purity: 95%