2-trimethylstannylsulfanylethyl octadecanoate

C23H48O2SSn — CID 3019707

IUPAC2-trimethylstannylsulfanylethyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCCS[Sn](C)(C)C
InChIInChI=1S/C20H40O2S.3CH3.Sn/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(21)22-18-19-23;;;;/h23H,2-19H2,1H3;3*1H3;/q;;;;+1/p-1
InChIKeyMAWNXWUAUSLJAI-UHFFFAOYSA-M
MW507.41 g/mol
LogP8.36
Rot. Bonds20

About 2-trimethylstannylsulfanylethyl octadecanoate

2-trimethylstannylsulfanylethyl octadecanoate (PubChem CID 3019707) has the molecular formula C23H48O2SSn and a molecular weight of 507.41 g/mol. Its IUPAC name is 2-trimethylstannylsulfanylethyl octadecanoate.

Molecular Properties

Compound Name2-trimethylstannylsulfanylethyl octadecanoate
PubChem CID3019707
Molecular FormulaC23H48O2SSn
Molecular Weight507.41 g/mol
Exact Mass508.24
IUPAC Name2-trimethylstannylsulfanylethyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCCS[Sn](C)(C)C
InChIInChI=1S/C20H40O2S.3CH3.Sn/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(21)22-18-19-23;;;;/h23H,2-19H2,1H3;3*1H3;/q;;;;+1/p-1
InChIKeyMAWNXWUAUSLJAI-UHFFFAOYSA-M
XLogP8.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.41
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-trimethylstannylsulfanylethyl octadecanoate?
The IUPAC name of 2-trimethylstannylsulfanylethyl octadecanoate (CID 3019707) is 2-trimethylstannylsulfanylethyl octadecanoate.
What is the SMILES notation for 2-trimethylstannylsulfanylethyl octadecanoate?
The canonical SMILES for 2-trimethylstannylsulfanylethyl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCCS[Sn](C)(C)C.
What is the InChIKey of 2-trimethylstannylsulfanylethyl octadecanoate?
The InChIKey is MAWNXWUAUSLJAI-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H40O2S.3CH3.Sn/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(21)22-18-19-23;;;;/h23H,2-19H2,1H3;3*1H3;/q;;;;+1/p-1.
What are the key properties of 2-trimethylstannylsulfanylethyl octadecanoate?
2-trimethylstannylsulfanylethyl octadecanoate has a molecular weight of 507.41 g/mol, XLogP of 8.36, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylstannylsulfanylethyl octadecanoate is sourced from PubChem (CID 3019707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).