methyl 4-oxothiolane-3-carboxylate

• ChemBase ID: 54294
• Molecular Formular: C6H8O3S
• Molecular Mass: 160.19092
• Monoisotopic Mass: 160.01941512
• SMILES: C1(C(=O)OC)C(=O)CSC1
• Canonical SMILES: COC(=O)C1CSCC1=O
• InChI: InChI=1S/C6H8O3S/c1-9-6(8)4-2-10-3-5(4)7/h4H,2-3H2,1H3
• InChIKey: LEAKUJFYXNILRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-oxothiolane-3-carboxylate
• IUPAC Traditional name: methyl 4-oxothiolane-3-carboxylate
• Synonyms: 4-Oxo-tetrahydro-thiophene-3-carboxylic acid methyl ester; Methyl 4-oxotetrahydrothiophene-3-carboxylate; methyl 4-oxothiolane-3-carboxylate

Database IDs

• CAS Number: 2689-68-1
• MDL Number: MFCD00052381
• PubChem SID: 162059057
• PubChem CID: 98424

CALCULATED PROPERTIES

• Acid pKa: 9.739452
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.43496647
• LogD (pH = 7.4): 0.43303517
• Log P: 0.43499118
• Molar Refractivity: 37.9253 cm^3
• Polarizability: 15.036325 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.119

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

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