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

• ChemBase ID: 65121
• Molecular Formular: C16H31NS2Sn
• Molecular Mass: 420.25504
• Monoisotopic Mass: 421.091986
• SMILES: s1cc(nc1SC)[Sn](CCCC)(CCCC)CCCC
• Canonical SMILES: CCCC[Sn](c1csc(n1)SC)(CCCC)CCCC
• InChI: InChI=1S/C4H4NS2.3C4H9.Sn/c1-6-4-5-2-3-7-4;3*1-3-4-2;/h3H,1H3;3*1,3-4H2,2H3
• InChIKey: DNYQPVUGIZBXHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 446286-06-2
• MDL Number: MFCD16140393
• PubChem SID: 162030860
• PubChem CID: 46840003

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.744175
• LogD (pH = 7.4): 5.7445946
• Log P: 5.7446
• Molar Refractivity: 91.6441 cm^3
• Polarizability: 40.484207 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 94%