1-(4,4-dimethyl-2-sulfanylidene-1,3-oxazolidin-3-yl)propan-1-one

• ChemBase ID: 797562
• Molecular Formular: C8H13NO2S
• Molecular Mass: 187.25932
• Monoisotopic Mass: 187.06669966
• SMILES: C(=O)(CC)N1C(=S)OCC1(C)C
• Canonical SMILES: CCC(=O)N1C(=S)OCC1(C)C
• InChI: InChI=1S/C8H13NO2S/c1-4-6(10)9-7(12)11-5-8(9,2)3/h4-5H2,1-3H3
• InChIKey: NMGNYYDTJVETPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4,4-dimethyl-2-sulfanylidene-1,3-oxazolidin-3-yl)propan-1-one
• IUPAC Traditional name: 1-(4,4-dimethyl-2-sulfanylidene-1,3-oxazolidin-3-yl)propan-1-one
• Synonyms: 1-(4,4-diMethyl-2-thioxooxazolidin-3-yl)propan-1-one

Database IDs

• CAS Number: 115026-48-7

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9173194
• LogD (pH = 7.4): 1.9173194
• Log P: 1.9173194
• Molar Refractivity: 50.2579 cm^3
• Polarizability: 20.094292 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%