2-methyl-5,6-dihydro-1,4-oxathiine-3-carboxylic acid

• ChemBase ID: 117940
• Molecular Formular: C6H8O3S
• Molecular Mass: 160.19092
• Monoisotopic Mass: 160.01941512
• SMILES: C1(=C(OCCS1)C)C(=O)O
• Canonical SMILES: OC(=O)C1=C(C)OCCS1
• InChI: InChI=1S/C6H8O3S/c1-4-5(6(7)8)10-3-2-9-4/h2-3H2,1H3,(H,7,8)
• InChIKey: JMKSQPHJYIHKQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5,6-dihydro-1,4-oxathiine-3-carboxylic acid
• IUPAC Traditional name: 2-methyl-5,6-dihydro-1,4-oxathiine-3-carboxylic acid
• Synonyms: 2-methyl-5,6-dihydro-1,4-oxathiine-3-carboxylic acid

Database IDs

• CAS Number: 6577-69-1
• MDL Number: MFCD00666851
• PubChem SID: 162091142
• PubChem CID: 539946

CALCULATED PROPERTIES

• Acid pKa: 4.2531023
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1902066
• LogD (pH = 7.4): -2.9182749
• Log P: 0.0783571
• Molar Refractivity: 40.819 cm^3
• Polarizability: 15.176754 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.919
• Hydrophobicity(logP): 1.074

Product Information

• Purity: 95%; 95+%