3-ethyl-2-sulfanylidene-1,3-oxazolidin-4-one

• ChemBase ID: 148715
• Molecular Formular: C5H7NO2S
• Molecular Mass: 145.17958
• Monoisotopic Mass: 145.01974947
• SMILES: CCN1C(=O)COC1=S
• Canonical SMILES: CCN1C(=S)OCC1=O
• InChI: InChI=1S/C5H7NO2S/c1-2-6-4(7)3-8-5(6)9/h2-3H2,1H3
• InChIKey: ZILKBTSQUZJHOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-2-sulfanylidene-1,3-oxazolidin-4-one
• IUPAC Traditional name: 3-ethyl-2-sulfanylidene-1,3-oxazolidin-4-one
• Synonyms: 3-Ethyl-2-thioxo-4-oxazolidinone; 3-乙基-2-硫代-4-噁唑烷酮

Database IDs

• CAS Number: 10574-66-0
• EC Number: 234-162-0
• MDL Number: MFCD00005410
• PubChem SID: 24847476; 162242890
• PubChem CID: 82734

CALCULATED PROPERTIES

• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 12.575891
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.7492937
• LogD (pH = 7.4): 0.7492908
• Log P: 0.74929374
• Molar Refractivity: 36.7325 cm^3
• Polarizability: 14.586016 Å^3

PROPERTIES

Physical Property

• Melting Point: 39-41 °C(lit.)
• Flash Point: 113 °C; 235.4 °F

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C5H7NO2S

DETAILS

Sigma Aldrich - 122025

Packaging
5, 25 g in glass bottle