3-[4-(tributylstannyl)-1,3-thiazol-2-yl]oxetan-3-ol

• ChemBase ID: 65119
• Molecular Formular: C18H33NO2SSn
• Molecular Mass: 446.22612
• Monoisotopic Mass: 447.1253943
• SMILES: C1(COC1)(c1scc(n1)[Sn](CCCC)(CCCC)CCCC)O
• Canonical SMILES: CCCC[Sn](c1csc(n1)C1(O)COC1)(CCCC)CCCC
• InChI: InChI=1S/C6H6NO2S.3C4H9.Sn/c8-6(3-9-4-6)5-7-1-2-10-5;3*1-3-4-2;/h2,8H,3-4H2;3*1,3-4H2,2H3
• InChIKey: UBCXEYOVGVNHSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(tributylstannyl)-1,3-thiazol-2-yl]oxetan-3-ol
• IUPAC Traditional name: 3-[4-(tributylstannyl)-1,3-thiazol-2-yl]oxetan-3-ol
• Synonyms: 3-(4-(Tributylstannyl)thiazol-2-yl)oxetan-3-ol

Database IDs

• CAS Number: 1245816-13-0
• MDL Number: MFCD16140389
• PubChem SID: 162030858
• PubChem CID: 46840021

CALCULATED PROPERTIES

• Acid pKa: 11.625006
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3190622
• LogD (pH = 7.4): 3.3194687
• Log P: 3.3195
• Molar Refractivity: 94.3393 cm^3
• Polarizability: 41.76158 Å^3
• Polar Surface Area: 42.35 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false