2-(1,3-thiazol-2-yl)oxetan-3-ol

• ChemBase ID: 61728
• Molecular Formular: C6H7NO2S
• Molecular Mass: 157.19028
• Monoisotopic Mass: 157.01974947
• SMILES: O1C(C(C1)O)c1sccn1
• Canonical SMILES: OC1COC1c1nccs1
• InChI: InChI=1S/C6H7NO2S/c8-4-3-9-5(4)6-7-1-2-10-6/h1-2,4-5,8H,3H2
• InChIKey: DNJOGYIBYIJGCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-thiazol-2-yl)oxetan-3-ol
• IUPAC Traditional name: 2-(1,3-thiazol-2-yl)oxetan-3-ol
• Synonyms: Thiazole-2-yl-oxetan-3-ol

Database IDs

• CAS Number: 1272412-63-1
• MDL Number: MFCD18325136
• PubChem SID: 162027469
• PubChem CID: 54759149

CALCULATED PROPERTIES

• Acid pKa: 13.297191
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.009003391
• LogD (pH = 7.4): -0.00892339
• Log P: -0.008921813
• Molar Refractivity: 35.8993 cm^3
• Polarizability: 14.316741 Å^3
• Polar Surface Area: 42.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: false