5-ethenyl-1,3-oxazolidine-2-thione

• ChemBase ID: 127600
• Molecular Formular: C5H7NOS
• Molecular Mass: 129.18018
• Monoisotopic Mass: 129.02483485
• SMILES: S=C1OC(C=C)CN1
• Canonical SMILES: C=CC1CNC(=S)O1
• InChI: InChI=1S/C5H7NOS/c1-2-4-3-6-5(8)7-4/h2,4H,1,3H2,(H,6,8)
• InChIKey: UZQVYLOFLQICCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethenyl-1,3-oxazolidine-2-thione
• IUPAC Traditional name: goitrin
• Synonyms: Goitrin; Goitrin; 5-Vinyloxazolidone-2-thione; DL-Goitrin; DL-甲状腺肿素

Database IDs

• CAS Number: 13190-34-6
• EC Number: 236-145-3
• MDL Number: MFCD00015467
• Beilstein Number: 80669
• Merck Index: 144513
• PubChem SID: 162221919
• PubChem CID: 3034683
• Chemspider ID: 2299106
• Wikipedia Title: Goitrin

CALCULATED PROPERTIES

• Acid pKa: 8.641236
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 1.3217626
• LogD (pH = 7.4): 1.3006418
• Log P: 1.3220404
• Molar Refractivity: 35.841 cm^3
• Polarizability: 14.248516 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62-66°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否

Product Information

• Purity: 98+%

REFERENCES

• The antithyroid factor of turnip root: J. Biol. Chem., 181, 121 (1949).