ethyl 3-(ethylsulfanyl)butanoate

• ChemBase ID: 275346
• Molecular Formular: C8H16O2S
• Molecular Mass: 176.27644
• Monoisotopic Mass: 176.08710075
• SMILES: C(=O)(CC(SCC)C)OCC
• Canonical SMILES: CCSC(CC(=O)OCC)C
• InChI: InChI=1S/C8H16O2S/c1-4-10-8(9)6-7(3)11-5-2/h7H,4-6H2,1-3H3
• InChIKey: JMXMTQDOJYBDSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(ethylsulfanyl)butanoate
• IUPAC Traditional name: ethyl 3-(ethylsulfanyl)butanoate
• Synonyms: ethyl 3-(ethylsulfanyl)butanoate

Database IDs

• MDL Number: MFCD16088089
• PubChem SID: 164331256
• PubChem CID: 3021670

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9033266
• LogD (pH = 7.4): 1.9033266
• Log P: 1.9033266
• Molar Refractivity: 48.5084 cm^3
• Polarizability: 19.293934 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.279

Product Information

• Purity: 95%