tributyl-(5-chloro-2-methylsulfanylpyrimidin-4-yl)stannane

C17H31ClN2SSn — CID 14270847

IUPACtributyl-(5-chloro-2-methylsulfanylpyrimidin-4-yl)stannane
SMILESCCCC[Sn](CCCC)(CCCC)c1nc(SC)ncc1Cl
InChIInChI=1S/C5H4ClN2S.3C4H9.Sn/c1-9-5-7-2-4(6)3-8-5;3*1-3-4-2;/h2H,1H3;3*1,3-4H2,2H3;
InChIKeyBEAZTYRRUVEVMV-UHFFFAOYSA-N
MW449.68 g/mol
LogP5.91
Rot. Bonds11

About tributyl-(5-chloro-2-methylsulfanylpyrimidin-4-yl)stannane

tributyl-(5-chloro-2-methylsulfanylpyrimidin-4-yl)stannane (PubChem CID 14270847) has the molecular formula C17H31ClN2SSn and a molecular weight of 449.68 g/mol. Its IUPAC name is tributyl-(5-chloro-2-methylsulfanylpyrimidin-4-yl)stannane.

Molecular Properties

Compound Nametributyl-(5-chloro-2-methylsulfanylpyrimidin-4-yl)stannane
PubChem CID14270847
Molecular FormulaC17H31ClN2SSn
Molecular Weight449.68 g/mol
Exact Mass450.09
IUPAC Nametributyl-(5-chloro-2-methylsulfanylpyrimidin-4-yl)stannane
SMILESCCCC[Sn](CCCC)(CCCC)c1nc(SC)ncc1Cl
InChIInChI=1S/C5H4ClN2S.3C4H9.Sn/c1-9-5-7-2-4(6)3-8-5;3*1-3-4-2;/h2H,1H3;3*1,3-4H2,2H3;
InChIKeyBEAZTYRRUVEVMV-UHFFFAOYSA-N
XLogP5.91
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.68
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-Chloro-2-methylthiopyrimidine
CID 97113
5-Bromo-4-chloro-2-(methylsulfanyl)pyrimidine
CID 265881
5-Chloro-2-methanesulfonylpyrimidine
CID 2727725
5-Chloro-2-(methylthio)pyrimidine
CID 4737063
5-(Tributylstannyl)pyrimidine
CID 2763249
2-(Methylthio)-4-(tributylstannyl)pyrimidine
CID 2763261
2-(Methylthio)-5-(tributylstannyl)pyrimidine
CID 2763262
2-(Methanesulfonyl)-5-(tributylstannyl)pyrimidine
CID 2763272
4-Chloro-5-iodo-2-(methylthio)pyrimidine
CID 13636519
4-Chloro-5-methyl-2-(methylthio)pyrimidine
CID 23562708
4-Chloro-2-(ethylsulfanyl)-5-methylpyrimidine
CID 300167
2-Chloro-5-(tributylstannyl)pyrimidine
CID 2763270

Frequently Asked Questions

What is the IUPAC name of tributyl-(5-chloro-2-methylsulfanylpyrimidin-4-yl)stannane?
The IUPAC name of tributyl-(5-chloro-2-methylsulfanylpyrimidin-4-yl)stannane (CID 14270847) is tributyl-(5-chloro-2-methylsulfanylpyrimidin-4-yl)stannane.
What is the SMILES notation for tributyl-(5-chloro-2-methylsulfanylpyrimidin-4-yl)stannane?
The canonical SMILES for tributyl-(5-chloro-2-methylsulfanylpyrimidin-4-yl)stannane is CCCC[Sn](CCCC)(CCCC)c1nc(SC)ncc1Cl.
What is the InChIKey of tributyl-(5-chloro-2-methylsulfanylpyrimidin-4-yl)stannane?
The InChIKey is BEAZTYRRUVEVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4ClN2S.3C4H9.Sn/c1-9-5-7-2-4(6)3-8-5;3*1-3-4-2;/h2H,1H3;3*1,3-4H2,2H3;.
What are the key properties of tributyl-(5-chloro-2-methylsulfanylpyrimidin-4-yl)stannane?
tributyl-(5-chloro-2-methylsulfanylpyrimidin-4-yl)stannane has a molecular weight of 449.68 g/mol, XLogP of 5.91, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl-(5-chloro-2-methylsulfanylpyrimidin-4-yl)stannane is sourced from PubChem (CID 14270847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).