ethyl (2R)-2-(acetylsulfanyl)-3-phenylpropanoate

• ChemBase ID: 168386
• Molecular Formular: C13H16O3S
• Molecular Mass: 252.32934
• Monoisotopic Mass: 252.08201537
• SMILES: c1ccccc1C[C@H](C(=O)OCC)SC(=O)C
• Canonical SMILES: CCOC(=O)[C@@H](Cc1ccccc1)SC(=O)C
• InChI: InChI=1S/C13H16O3S/c1-3-16-13(15)12(17-10(2)14)9-11-7-5-4-6-8-11/h4-8,12H,3,9H2,1-2H3/t12-/m1/s1
• InChIKey: UPMARCACLHHTCO-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2R)-2-(acetylsulfanyl)-3-phenylpropanoate
• IUPAC Traditional name: ethyl (2R)-2-(acetylsulfanyl)-3-phenylpropanoate
• Synonyms: (αR)-α-(Acetylthio)benzenepropanoic Acid Ethyl Ester; Ethyl R-2-Acetylthio-3-phenylpropionate

Database IDs

• CAS Number: 404582-98-5
• PubChem SID: 162262518
• PubChem CID: 29979645

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.57162
• LogD (pH = 7.4): 2.57162
• Log P: 2.57162
• Molar Refractivity: 68.5713 cm^3
• Polarizability: 27.161589 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Brown Oil