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

• ChemBase ID: 798729
• Molecular Formular: C9H15NO2S
• Molecular Mass: 201.2859
• Monoisotopic Mass: 201.08234973
• SMILES: O1C(=S)N([C@H](C1)C(C)C)C(=O)CC
• Canonical SMILES: CCC(=O)N1C(=S)OC[C@@H]1C(C)C
• InChI: InChI=1S/C9H15NO2S/c1-4-8(11)10-7(6(2)3)5-12-9(10)13/h6-7H,4-5H2,1-3H3/t7-/m1/s1
• InChIKey: FIEFJRBGCDTCBC-SSDOTTSWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 102831-92-5

CALCULATED PROPERTIES

• Molar Refractivity: 54.6153 cm^3
• Polarizability: 21.933563 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5242379
• LogD (pH = 7.4): 2.5242379
• Log P: 2.5242379

PROPERTIES

Product Information

• Purity: 98%