2-methanesulfonyl-4-(tributylstannyl)-1,3-thiazole

• ChemBase ID: 65120
• Molecular Formular: C16H31NO2S2Sn
• Molecular Mass: 452.25384
• Monoisotopic Mass: 453.08181524
• SMILES: S(=O)(=O)(c1scc(n1)[Sn](CCCC)(CCCC)CCCC)C
• Canonical SMILES: CCCC[Sn](c1csc(n1)S(=O)(=O)C)(CCCC)CCCC
• InChI: InChI=1S/C4H4NO2S2.3C4H9.Sn/c1-9(6,7)4-5-2-3-8-4;3*1-3-4-2;/h3H,1H3;3*1,3-4H2,2H3
• InChIKey: QVPQZKBRXRVABD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanesulfonyl-4-(tributylstannyl)-1,3-thiazole
• IUPAC Traditional name: 2-methanesulfonyl-4-(tributylstannyl)-1,3-thiazole
• Synonyms: 2-(Methylsulfonyl)-4-(tributylstannyl)thiazole

Database IDs

• CAS Number: 1245816-14-1
• MDL Number: MFCD17015019
• PubChem SID: 162030859
• PubChem CID: 46840022

CALCULATED PROPERTIES

• Acid pKa: 19.15891
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8611
• LogD (pH = 7.4): 3.8611
• Log P: 3.8611
• Molar Refractivity: 92.8888 cm^3
• Polarizability: 41.70183 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 94%