3-(2-oxo-1,3-oxazolidin-3-yl)propanethioamide

• ChemBase ID: 257326
• Molecular Formular: C6H10N2O2S
• Molecular Mass: 174.2208
• Monoisotopic Mass: 174.04629857
• SMILES: C1(=O)N(CCC(=S)N)CCO1
• Canonical SMILES: NC(=S)CCN1CCOC1=O
• InChI: InChI=1S/C6H10N2O2S/c7-5(11)1-2-8-3-4-10-6(8)9/h1-4H2,(H2,7,11)
• InChIKey: SULKXIVKCYZPHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-oxo-1,3-oxazolidin-3-yl)propanethioamide
• IUPAC Traditional name: 3-(2-oxo-1,3-oxazolidin-3-yl)propanethioamide
• Synonyms: 3-(2-oxo-1,3-oxazolidin-3-yl)propanethioamide

Database IDs

• MDL Number: MFCD11505391
• PubChem SID: 164313236
• PubChem CID: 28395516

CALCULATED PROPERTIES

• Acid pKa: 12.819277
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.33727184
• LogD (pH = 7.4): -0.33727038
• Log P: -0.33724698
• Molar Refractivity: 44.511 cm^3
• Polarizability: 17.54945 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142°C
• Hydrophobicity(logP): -0.286

Product Information

• Purity: 95%