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

• ChemBase ID: 256787
• Molecular Formular: C5H8N2O2S
• Molecular Mass: 160.19422
• Monoisotopic Mass: 160.03064851
• SMILES: C1(=O)N(CC(=S)N)CCO1
• Canonical SMILES: NC(=S)CN1CCOC1=O
• InChI: InChI=1S/C5H8N2O2S/c6-4(10)3-7-1-2-9-5(7)8/h1-3H2,(H2,6,10)
• InChIKey: WHJKRMRYZLBIRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 172514-88-4
• MDL Number: MFCD01755554
• PubChem SID: 164312697
• PubChem CID: 3075143

CALCULATED PROPERTIES

• Acid pKa: 11.862569
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.57444763
• LogD (pH = 7.4): -0.5744344
• Log P: -0.5742597
• Molar Refractivity: 39.8116 cm^3
• Polarizability: 15.721036 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.537

Product Information

• Purity: 95%