methyl 4-methanesulfinylbutanoate

• ChemBase ID: 272622
• Molecular Formular: C6H12O3S
• Molecular Mass: 164.22268
• Monoisotopic Mass: 164.05071524
• SMILES: S(=O)(CCCC(=O)OC)C
• Canonical SMILES: COC(=O)CCCS(=O)C
• InChI: InChI=1S/C6H12O3S/c1-9-6(7)4-3-5-10(2)8/h3-5H2,1-2H3
• InChIKey: PUNHGAXUZKZLCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-methanesulfinylbutanoate
• IUPAC Traditional name: methyl 4-methanesulfinylbutanoate
• Synonyms: methyl 4-methanesulfinylbutanoate

Database IDs

• MDL Number: MFCD14613376
• PubChem SID: 164328532
• PubChem CID: 50989158

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.1061251
• LogD (pH = 7.4): -1.1061251
• Log P: -1.1061251
• Molar Refractivity: 41.0057 cm^3
• Polarizability: 16.216206 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.469

Product Information

• Purity: 95%