(5R)-5-ethenyl-1,3-oxazolidine-2-thione

• ChemBase ID: 306096
• Molecular Formular: C5H7NOS
• Molecular Mass: 129.18018
• Monoisotopic Mass: 129.02483485
• SMILES: C1(=S)O[C@@H](CN1)C=C
• Canonical SMILES: C=C[C@@H]1CNC(=S)O1
• InChI: InChI=1S/C5H7NOS/c1-2-4-3-6-5(8)7-4/h2,4H,1,3H2,(H,6,8)/t4-/m1/s1
• InChIKey: UZQVYLOFLQICCT-SCSAIBSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5R)-5-ethenyl-1,3-oxazolidine-2-thione
• IUPAC Traditional name: goitrin
• Synonyms: Epigoitrin

Database IDs

• CAS Number: 1072-93-1

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

• Apperance: Powder