ethyl 2-(tert-butylsulfanyl)acetate

• ChemBase ID: 244856
• Molecular Formular: C8H16O2S
• Molecular Mass: 176.27644
• Monoisotopic Mass: 176.08710075
• SMILES: C(=O)(CSC(C)(C)C)OCC
• Canonical SMILES: CCOC(=O)CSC(C)(C)C
• InChI: InChI=1S/C8H16O2S/c1-5-10-7(9)6-11-8(2,3)4/h5-6H2,1-4H3
• InChIKey: FFJMCUJLEIRSMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(tert-butylsulfanyl)acetate
• IUPAC Traditional name: ethyl 2-(tert-butylsulfanyl)acetate
• Synonyms: ethyl (tert-butylthio)acetate

Database IDs

• CAS Number: 60178-20-3
• MDL Number: MFCD06660517
• PubChem SID: 164300766
• PubChem CID: 4961815

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6355567
• LogD (pH = 7.4): 1.6355567
• Log P: 1.6355567
• Molar Refractivity: 48.5948 cm^3
• Polarizability: 19.298048 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.284

Product Information

• Purity: 95%