diethyl(hexyl)stannanylium;2-sulfanylpropanoate

C13H28O2SSn — CID 88760346

IUPACdiethyl(hexyl)stannanylium;2-sulfanylpropanoate
SMILESCC(S)C(=O)[O-].CCCCCC[Sn+](CC)CC
InChIInChI=1S/C6H13.C3H6O2S.2C2H5.Sn/c1-3-5-6-4-2;1-2(6)3(4)5;2*1-2;/h1,3-6H2,2H3;2,6H,1H3,(H,4,5);2*1H2,2H3;/q;;;;+1/p-1
InChIKeyVJCYQILTEBZRFG-UHFFFAOYSA-M
MW367.14 g/mol
LogP3.16
Rot. Bonds8

About diethyl(hexyl)stannanylium;2-sulfanylpropanoate

diethyl(hexyl)stannanylium;2-sulfanylpropanoate (PubChem CID 88760346) has the molecular formula C13H28O2SSn and a molecular weight of 367.14 g/mol. Its IUPAC name is diethyl(hexyl)stannanylium;2-sulfanylpropanoate.

Molecular Properties

Compound Namediethyl(hexyl)stannanylium;2-sulfanylpropanoate
PubChem CID88760346
Molecular FormulaC13H28O2SSn
Molecular Weight367.14 g/mol
Exact Mass368.08
IUPAC Namediethyl(hexyl)stannanylium;2-sulfanylpropanoate
SMILESCC(S)C(=O)[O-].CCCCCC[Sn+](CC)CC
InChIInChI=1S/C6H13.C3H6O2S.2C2H5.Sn/c1-3-5-6-4-2;1-2(6)3(4)5;2*1-2;/h1,3-6H2,2H3;2,6H,1H3,(H,4,5);2*1H2,2H3;/q;;;;+1/p-1
InChIKeyVJCYQILTEBZRFG-UHFFFAOYSA-M
XLogP3.16
TPSA40.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.14
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

dibutyltin(2+);bis(2-sulfanylpropanoate)
CID 53471901
octadecanoate;trioctylstannanylium
CID 23208965
(2R)-2-sulfanylpropanoate
CID 7057984
methanolate;trioctylstannanylium
CID 23295104
2-sulfanylheptanoate
CID 22594709
methane;2-sulfanylpropanoate
CID 158507448
2-sulfanylacetate;tributylstannanylium
CID 161006550
barium(2+);decane;2-propan-2-ylpropanedioate
CID 175226108
disilver;2-nonylpropanedioate
CID 22008246
2-octylsulfonylpropanoate
CID 57360053
dibutyl(octyl)stannanylium
CID 87200791
dibutyl(docosyl)stannanylium
CID 175600993

Frequently Asked Questions

What is the IUPAC name of diethyl(hexyl)stannanylium;2-sulfanylpropanoate?
The IUPAC name of diethyl(hexyl)stannanylium;2-sulfanylpropanoate (CID 88760346) is diethyl(hexyl)stannanylium;2-sulfanylpropanoate.
What is the SMILES notation for diethyl(hexyl)stannanylium;2-sulfanylpropanoate?
The canonical SMILES for diethyl(hexyl)stannanylium;2-sulfanylpropanoate is CC(S)C(=O)[O-].CCCCCC[Sn+](CC)CC.
What is the InChIKey of diethyl(hexyl)stannanylium;2-sulfanylpropanoate?
The InChIKey is VJCYQILTEBZRFG-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H13.C3H6O2S.2C2H5.Sn/c1-3-5-6-4-2;1-2(6)3(4)5;2*1-2;/h1,3-6H2,2H3;2,6H,1H3,(H,4,5);2*1H2,2H3;/q;;;;+1/p-1.
What are the key properties of diethyl(hexyl)stannanylium;2-sulfanylpropanoate?
diethyl(hexyl)stannanylium;2-sulfanylpropanoate has a molecular weight of 367.14 g/mol, XLogP of 3.16, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl(hexyl)stannanylium;2-sulfanylpropanoate is sourced from PubChem (CID 88760346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).