1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]propan-1-one

• ChemBase ID: 798744
• Molecular Formular: C13H15NO2S
• Molecular Mass: 249.3287
• Monoisotopic Mass: 249.08234973
• SMILES: O1C(=S)N([C@H](C1)Cc1ccccc1)C(=O)CC
• Canonical SMILES: CCC(=O)N1[C@H](COC1=S)Cc1ccccc1
• InChI: InChI=1S/C13H15NO2S/c1-2-12(15)14-11(9-16-13(14)17)8-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3/t11-/m0/s1
• InChIKey: RMIDPJIHKSUBCO-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]propan-1-one
• IUPAC Traditional name: 1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]propan-1-one
• Synonyms: (s)-4-benzyl-3-propionyl-1,3-oxazolidine-2-thione

Database IDs

• CAS Number: 145588-95-0

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2930691
• LogD (pH = 7.4): 3.2930691
• Log P: 3.2930691
• Molar Refractivity: 70.2387 cm^3
• Polarizability: 27.845976 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%