methyl 1,3-thiazolidine-4-carboxylate

• ChemBase ID: 13038
• Molecular Formular: C5H9NO2S
• Molecular Mass: 147.19546
• Monoisotopic Mass: 147.03539953
• SMILES: C1(NCSC1)C(=O)OC
• Canonical SMILES: COC(=O)C1CSCN1
• InChI: InChI=1S/C5H9NO2S/c1-8-5(7)4-2-9-3-6-4/h4,6H,2-3H2,1H3
• InChIKey: NHBNAVLHRAPNKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1,3-thiazolidine-4-carboxylate
• IUPAC Traditional name: methyl 1,3-thiazolidine-4-carboxylate
• Synonyms: Thiazolidine-4-carboxylic acid methyl ester

Database IDs

• MDL Number: MFCD02737719
• PubChem SID: 160976345
• PubChem CID: 93329

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.1713498
• LogD (pH = 7.4): -0.091955744
• Log P: -0.090843506
• Molar Refractivity: 35.5932 cm^3
• Polarizability: 14.605435 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false