1,3-oxazolidine-2-thione

• ChemBase ID: 85398
• Molecular Formular: C3H5NOS
• Molecular Mass: 103.1429
• Monoisotopic Mass: 103.00918479
• SMILES: N1C(=S)OCC1
• Canonical SMILES: S=C1NCCO1
• InChI: InChI=1S/C3H5NOS/c6-3-4-1-2-5-3/h1-2H2,(H,4,6)
• InChIKey: UMURLIQHQSKULR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-oxazolidine-2-thione
• IUPAC Traditional name: 1,3-oxazolidine-2-thione
• Synonyms: 1,3-oxazolane-2-thione; 1,3-oxazolidine-2-thione

Database IDs

• CAS Number: 5840-81-3
• MDL Number: MFCD00125763
• PubChem SID: 162072514
• PubChem CID: 2733223

CALCULATED PROPERTIES

• Acid pKa: 8.808751
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 0.53083456
• LogD (pH = 7.4): 0.5163291
• Log P: 0.5310235
• Molar Refractivity: 27.0081 cm^3
• Polarizability: 10.808395 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C
• Hydrophobicity(logP): 0.128

Product Information

• Purity: 95%