ethyl 2-sulfanylbutanoate

• ChemBase ID: 285750
• Molecular Formular: C6H12O2S
• Molecular Mass: 148.22328
• Monoisotopic Mass: 148.05580062
• SMILES: C(=O)(C(S)CC)OCC
• Canonical SMILES: CCOC(=O)C(CC)S
• InChI: InChI=1S/C6H12O2S/c1-3-5(9)6(7)8-4-2/h5,9H,3-4H2,1-2H3
• InChIKey: PVWKSDFVGFGMKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-sulfanylbutanoate
• IUPAC Traditional name: ethyl 2-sulfanylbutanoate
• Synonyms: ethyl 2-sulfanylbutanoate

Database IDs

• MDL Number: MFCD19053259
• PubChem SID: 180671281
• PubChem CID: 13182665

CALCULATED PROPERTIES

• Acid pKa: 9.200074
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5971279
• LogD (pH = 7.4): 1.5908753
• Log P: 1.5972084
• Molar Refractivity: 39.0085 cm^3
• Polarizability: 15.617652 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.572

Product Information

• Purity: 95%