2,4-dimethyl 1,3-thiazolidine-2,4-dicarboxylate

• ChemBase ID: 41033
• Molecular Formular: C7H11NO4S
• Molecular Mass: 205.23154
• Monoisotopic Mass: 205.04087884
• SMILES: N1C(C(=O)OC)CSC1C(=O)OC
• Canonical SMILES: COC(=O)C1SCC(N1)C(=O)OC
• InChI: InChI=1S/C7H11NO4S/c1-11-6(9)4-3-13-5(8-4)7(10)12-2/h4-5,8H,3H2,1-2H3
• InChIKey: ZZAHPKXSIYXTAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethyl 1,3-thiazolidine-2,4-dicarboxylate
• IUPAC Traditional name: 2,4-dimethyl 1,3-thiazolidine-2,4-dicarboxylate
• Synonyms: Dimethyl 1,3-thiazolane-2,4-dicarboxylate

Database IDs

• CAS Number: 318233-97-5
• MDL Number: MFCD00191687
• PubChem SID: 162045796
• PubChem CID: 2763763

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.022312375
• LogD (pH = 7.4): -0.022295054
• Log P: -0.022294832
• Molar Refractivity: 46.3567 cm^3
• Polarizability: 19.143078 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72 - 74 °C; 72-74°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%