ethyl 3-sulfanylbutanoate

• ChemBase ID: 275527
• Molecular Formular: C6H12O2S
• Molecular Mass: 148.22328
• Monoisotopic Mass: 148.05580062
• SMILES: C(=O)(CC(S)C)OCC
• Canonical SMILES: CCOC(=O)CC(S)C
• InChI: InChI=1S/C6H12O2S/c1-3-8-6(7)4-5(2)9/h5,9H,3-4H2,1-2H3
• InChIKey: FPBCNQQYLDBWMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-sulfanylbutanoate
• IUPAC Traditional name: ethyl 3-sulfanylbutanoate
• Synonyms: ethyl 3-sulfanylbutanoate

Database IDs

• MDL Number: MFCD07437968
• PubChem SID: 164331437
• PubChem CID: 9833996

CALCULATED PROPERTIES

• Acid pKa: 10.005972
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.2632749
• LogD (pH = 7.4): 1.2622902
• Log P: 1.2632874
• Molar Refractivity: 39.0596 cm^3
• Polarizability: 15.614474 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.409

Product Information

• Purity: 95%