2-(methylsulfanyl)-5-(tributylstannyl)-1,3-thiazole

• ChemBase ID: 65126
• Molecular Formular: C16H31NS2Sn
• Molecular Mass: 420.25504
• Monoisotopic Mass: 421.091986
• SMILES: s1c(cnc1SC)[Sn](CCCC)(CCCC)CCCC
• Canonical SMILES: CCCC[Sn](c1cnc(s1)SC)(CCCC)CCCC
• InChI: InChI=1S/C4H4NS2.3C4H9.Sn/c1-6-4-5-2-3-7-4;3*1-3-4-2;/h2H,1H3;3*1,3-4H2,2H3
• InChIKey: DEJBNAXALAZNEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)-5-(tributylstannyl)-1,3-thiazole
• IUPAC Traditional name: 2-(methylsulfanyl)-5-(tributylstannyl)-1,3-thiazole
• Synonyms: 2-(Methylthio)-5-(tributylstannyl)thiazole

Database IDs

• CAS Number: 157025-34-8
• MDL Number: MFCD16140398
• PubChem SID: 162030865
• PubChem CID: 10387399

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.9703374
• LogD (pH = 7.4): 4.970498
• Log P: 4.9705
• Molar Refractivity: 90.4905 cm^3
• Polarizability: 40.482395 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 96%