methyl 4-oxothiane-3-carboxylate

• ChemBase ID: 261586
• Molecular Formular: C7H10O3S
• Molecular Mass: 174.2175
• Monoisotopic Mass: 174.03506518
• SMILES: C1(C(=O)OC)C(=O)CCSC1
• Canonical SMILES: COC(=O)C1CSCCC1=O
• InChI: InChI=1S/C7H10O3S/c1-10-7(9)5-4-11-3-2-6(5)8/h5H,2-4H2,1H3
• InChIKey: MCUXKFHPGMEIIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-oxothiane-3-carboxylate
• IUPAC Traditional name: methyl 4-oxothiane-3-carboxylate
• Synonyms: methyl 4-oxothiane-3-carboxylate

Database IDs

• MDL Number: MFCD00203485
• PubChem SID: 164317496
• PubChem CID: 10374916

CALCULATED PROPERTIES

• Acid pKa: 10.376222
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1128874
• LogD (pH = 7.4): 1.1124383
• Log P: 0.8795598
• Molar Refractivity: 42.5263 cm^3
• Polarizability: 16.857058 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 69°C
• Hydrophobicity(logP): 0.266

Product Information

• Purity: 95%