2-(methylsulfanyl)-5-(tributylstannyl)pyrimidine

• ChemBase ID: 64146
• Molecular Formular: C17H32N2SSn
• Molecular Mass: 415.21538
• Monoisotopic Mass: 416.13081403
• SMILES: c1(ncc([Sn](CCCC)(CCCC)CCCC)cn1)SC
• Canonical SMILES: CCCC[Sn](c1cnc(nc1)SC)(CCCC)CCCC
• InChI: InChI=1S/C5H5N2S.3C4H9.Sn/c1-8-5-6-3-2-4-7-5;3*1-3-4-2;/h3-4H,1H3;3*1,3-4H2,2H3
• InChIKey: XLWUNYIXRVXVMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)-5-(tributylstannyl)pyrimidine
• IUPAC Traditional name: 2-(methylsulfanyl)-5-(tributylstannyl)pyrimidine
• Synonyms: 2-(Methylthio)-5-(tributylstannyl)pyrimidine; 2-Methylthio-5-(tributylstannyl)pyrimidine; 2-Methylthio-5-(tributylstannyl)pyrimidine; 2-甲硫基-5-(三丁基锡基)嘧啶

Database IDs

• CAS Number: 120717-37-5
• MDL Number: MFCD07787371
• PubChem SID: 162029885
• PubChem CID: 2763262

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.3331075
• LogD (pH = 7.4): 4.3332977
• Log P: 4.3333
• Molar Refractivity: 93.2592 cm^3
• Polarizability: 40.88876 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 1.193 g/mL at 25 °C
• Refractive Index: n20/D 1.544

Safety Information

• Storage Warning: IRRITANT; Irritant
• UN Number: 2788
• German water hazard class: 1
• Hazard Class: 6.1
• Packing Group: 2
• TSCA Listed: false
• RID/ADR: UN 2788 6.1/PG 2

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C17H32N2SSn

DETAILS

Sigma Aldrich - 723355

Packaging
1, 5 g in glass bottle
500 mg in glass bottle