ethyl 3-[(2H3)methylsulfanyl]propanoate

• ChemBase ID: 168673
• Molecular Formular: C6H12O2S
• Molecular Mass: 148.22328
• Monoisotopic Mass: 148.05580062
• SMILES: C(=O)(CCSC)OCC
• Canonical SMILES: CSCCC(=O)OCC
• InChI: InChI=1S/C6H12O2S/c1-3-8-6(7)4-5-9-2/h3-5H2,1-2H3
• InChIKey: YSNWHRKJEKWJNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[(^2H₃)methylsulfanyl]propanoate
• IUPAC Traditional name: ethyl 3-[(^2H₃)methylsulfanyl]propanoate
• Synonyms: 3-(Methyl-d3-thio)propanoic Acid Ethyl Ester; Ethyl β-Methylthiopropionate-d3; NSC 165650-d3; Ethyl 3-(Methyl-d3-mercapto)propionate

Database IDs

• CAS Number: 1020719-41-8
• PubChem SID: 162262805
• PubChem CID: 45039216

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3374996
• LogD (pH = 7.4): 1.3374996
• Log P: 1.3374996
• Molar Refractivity: 39.2426 cm^3
• Polarizability: 15.612003 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ether; Ethyl Acetate
• Apperance: Slightly Yellow Liquid
• Boiling Point: 87-89°C/15mmHg.

REFERENCES

• Sen, A. and Grosch, W.: Z. lebensm Unters Forsch, 192, 541 (1991)