4-ethyl-2-(sulfanylmethyl)octanoate;trimethylstannanylium

C14H30O2SSn — CID 88795386

IUPAC4-ethyl-2-(sulfanylmethyl)octanoate;trimethylstannanylium
SMILESCCCCC(CC)CC(CS)C(=O)[O-].C[Sn+](C)C
InChIInChI=1S/C11H22O2S.3CH3.Sn/c1-3-5-6-9(4-2)7-10(8-14)11(12)13;;;;/h9-10,14H,3-8H2,1-2H3,(H,12,13);3*1H3;/q;;;;+1/p-1
InChIKeyBXCXZWKUJWKGIM-UHFFFAOYSA-M
MW381.17 g/mol
LogP3.26
Rot. Bonds8

About 4-ethyl-2-(sulfanylmethyl)octanoate;trimethylstannanylium

4-ethyl-2-(sulfanylmethyl)octanoate;trimethylstannanylium (PubChem CID 88795386) has the molecular formula C14H30O2SSn and a molecular weight of 381.17 g/mol. Its IUPAC name is 4-ethyl-2-(sulfanylmethyl)octanoate;trimethylstannanylium.

Molecular Properties

Compound Name4-ethyl-2-(sulfanylmethyl)octanoate;trimethylstannanylium
PubChem CID88795386
Molecular FormulaC14H30O2SSn
Molecular Weight381.17 g/mol
Exact Mass382.10
IUPAC Name4-ethyl-2-(sulfanylmethyl)octanoate;trimethylstannanylium
SMILESCCCCC(CC)CC(CS)C(=O)[O-].C[Sn+](C)C
InChIInChI=1S/C11H22O2S.3CH3.Sn/c1-3-5-6-9(4-2)7-10(8-14)11(12)13;;;;/h9-10,14H,3-8H2,1-2H3,(H,12,13);3*1H3;/q;;;;+1/p-1
InChIKeyBXCXZWKUJWKGIM-UHFFFAOYSA-M
XLogP3.26
TPSA40.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.17
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tris(4-ethyl-2-(sulfanylmethyl)octanoic acid);phosphorous acid
CID 161296389
tetrakis(4-ethyl-2-sulfanyloctanoate);tin(4+)
CID 158685009
dimethyltin(2+);bis(4-ethyl-2-(sulfanylmethyl)octanoate);2-ethyl-2-(3-sulfanylpentan-3-yl)octanoate;methyltin(3+)
CID 159990563
chloro(dimethyl)stannanylium;2-ethylhexanoate
CID 88712033
2-butyl-4-ethyloctanoic acid;nickel
CID 87483186
methyltin(3+);tris(2-(sulfanylmethyl)decanoate)
CID 159739787
bis(2-ethylhexanoate);molybdenum(2+)
CID 19602338
tetrakis(2-ethylhexanoate);bis(zirconium(4+))
CID 175920407
tetrakis(2-ethylhexanoate);tin(4+)
CID 22506300
gallium 2-ethylhexanoate
CID 21118224
bis(2-ethylhexanoate);zirconium(2+)
CID 13388286
CID 21474875
CID 21474875

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-(sulfanylmethyl)octanoate;trimethylstannanylium?
The IUPAC name of 4-ethyl-2-(sulfanylmethyl)octanoate;trimethylstannanylium (CID 88795386) is 4-ethyl-2-(sulfanylmethyl)octanoate;trimethylstannanylium.
What is the SMILES notation for 4-ethyl-2-(sulfanylmethyl)octanoate;trimethylstannanylium?
The canonical SMILES for 4-ethyl-2-(sulfanylmethyl)octanoate;trimethylstannanylium is CCCCC(CC)CC(CS)C(=O)[O-].C[Sn+](C)C.
What is the InChIKey of 4-ethyl-2-(sulfanylmethyl)octanoate;trimethylstannanylium?
The InChIKey is BXCXZWKUJWKGIM-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H22O2S.3CH3.Sn/c1-3-5-6-9(4-2)7-10(8-14)11(12)13;;;;/h9-10,14H,3-8H2,1-2H3,(H,12,13);3*1H3;/q;;;;+1/p-1.
What are the key properties of 4-ethyl-2-(sulfanylmethyl)octanoate;trimethylstannanylium?
4-ethyl-2-(sulfanylmethyl)octanoate;trimethylstannanylium has a molecular weight of 381.17 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-(sulfanylmethyl)octanoate;trimethylstannanylium is sourced from PubChem (CID 88795386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).