2-ethylhexyl 2-tributylstannylsulfanylacetate

C22H46O2SSn — CID 3015329

IUPAC2-ethylhexyl 2-tributylstannylsulfanylacetate
SMILESCCCCC(CC)COC(=O)CS[Sn](CCCC)(CCCC)CCCC
InChIInChI=1S/C10H20O2S.3C4H9.Sn/c1-3-5-6-9(4-2)7-12-10(11)8-13;3*1-3-4-2;/h9,13H,3-8H2,1-2H3;3*1,3-4H2,2H3;/q;;;;+1/p-1
InChIKeyIUUATANFBYYKTE-UHFFFAOYSA-M
MW493.39 g/mol
LogP7.82
Rot. Bonds18

About 2-ethylhexyl 2-tributylstannylsulfanylacetate

2-ethylhexyl 2-tributylstannylsulfanylacetate (PubChem CID 3015329) has the molecular formula C22H46O2SSn and a molecular weight of 493.39 g/mol. Its IUPAC name is 2-ethylhexyl 2-tributylstannylsulfanylacetate.

Molecular Properties

Compound Name2-ethylhexyl 2-tributylstannylsulfanylacetate
PubChem CID3015329
Molecular FormulaC22H46O2SSn
Molecular Weight493.39 g/mol
Exact Mass494.22
IUPAC Name2-ethylhexyl 2-tributylstannylsulfanylacetate
SMILESCCCCC(CC)COC(=O)CS[Sn](CCCC)(CCCC)CCCC
InChIInChI=1S/C10H20O2S.3C4H9.Sn/c1-3-5-6-9(4-2)7-12-10(11)8-13;3*1-3-4-2;/h9,13H,3-8H2,1-2H3;3*1,3-4H2,2H3;/q;;;;+1/p-1
InChIKeyIUUATANFBYYKTE-UHFFFAOYSA-M
XLogP7.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.39
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 2-tributylstannylsulfanylacetate?
The IUPAC name of 2-ethylhexyl 2-tributylstannylsulfanylacetate (CID 3015329) is 2-ethylhexyl 2-tributylstannylsulfanylacetate.
What is the SMILES notation for 2-ethylhexyl 2-tributylstannylsulfanylacetate?
The canonical SMILES for 2-ethylhexyl 2-tributylstannylsulfanylacetate is CCCCC(CC)COC(=O)CS[Sn](CCCC)(CCCC)CCCC.
What is the InChIKey of 2-ethylhexyl 2-tributylstannylsulfanylacetate?
The InChIKey is IUUATANFBYYKTE-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H20O2S.3C4H9.Sn/c1-3-5-6-9(4-2)7-12-10(11)8-13;3*1-3-4-2;/h9,13H,3-8H2,1-2H3;3*1,3-4H2,2H3;/q;;;;+1/p-1.
What are the key properties of 2-ethylhexyl 2-tributylstannylsulfanylacetate?
2-ethylhexyl 2-tributylstannylsulfanylacetate has a molecular weight of 493.39 g/mol, XLogP of 7.82, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 2-tributylstannylsulfanylacetate is sourced from PubChem (CID 3015329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).