[(2-methyl-4-sulfanylbutanoyl)oxy-dioctylstannyl] 2-methyl-4-sulfanylbutanoate

C26H52O4S2Sn — CID 139785524

IUPAC[(2-methyl-4-sulfanylbutanoyl)oxy-dioctylstannyl] 2-methyl-4-sulfanylbutanoate
SMILESCCCCCCCC[Sn](CCCCCCCC)(OC(=O)C(C)CCS)OC(=O)C(C)CCS
InChIInChI=1S/2C8H17.2C5H10O2S.Sn/c2*1-3-5-7-8-6-4-2;2*1-4(2-3-8)5(6)7;/h2*1,3-8H2,2H3;2*4,8H,2-3H2,1H3,(H,6,7);/q;;;;+2/p-2
InChIKeyHMFFSFQAIGLILO-UHFFFAOYSA-L
MW611.54 g/mol
LogP8.15
Rot. Bonds22

About [(2-methyl-4-sulfanylbutanoyl)oxy-dioctylstannyl] 2-methyl-4-sulfanylbutanoate

[(2-methyl-4-sulfanylbutanoyl)oxy-dioctylstannyl] 2-methyl-4-sulfanylbutanoate (PubChem CID 139785524) has the molecular formula C26H52O4S2Sn and a molecular weight of 611.54 g/mol. Its IUPAC name is [(2-methyl-4-sulfanylbutanoyl)oxy-dioctylstannyl] 2-methyl-4-sulfanylbutanoate.

Molecular Properties

Compound Name[(2-methyl-4-sulfanylbutanoyl)oxy-dioctylstannyl] 2-methyl-4-sulfanylbutanoate
PubChem CID139785524
Molecular FormulaC26H52O4S2Sn
Molecular Weight611.54 g/mol
Exact Mass612.23
IUPAC Name[(2-methyl-4-sulfanylbutanoyl)oxy-dioctylstannyl] 2-methyl-4-sulfanylbutanoate
SMILESCCCCCCCC[Sn](CCCCCCCC)(OC(=O)C(C)CCS)OC(=O)C(C)CCS
InChIInChI=1S/2C8H17.2C5H10O2S.Sn/c2*1-3-5-7-8-6-4-2;2*1-4(2-3-8)5(6)7;/h2*1,3-8H2,2H3;2*4,8H,2-3H2,1H3,(H,6,7);/q;;;;+2/p-2
InChIKeyHMFFSFQAIGLILO-UHFFFAOYSA-L
XLogP8.15
TPSA52.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.54
LogP ≤ 58.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

[dibutyl-(2-methyl-4-sulfanylbutanoyl)oxystannyl] 2-methyl-4-sulfanylbutanoate
CID 139785453
[dibutyl-[2-(2-sulfanylethyl)octanoyloxy]stannyl] 2-(2-sulfanylethyl)octanoate
CID 139680475
[didodecyl-[8-methyl-2-(sulfanylmethyl)nonanoyl]oxystannyl] 8-methyl-2-(sulfanylmethyl)nonanoate
CID 139785475
[(2-acetyl-3-oxobutanoyl)oxy-dioctylstannyl] 2-acetyl-3-oxobutanoate
CID 140505069
[didodecyl(3-sulfanylpropanoyloxy)stannyl] 3-sulfanylpropanoate
CID 139668477
[dibutyl-[8-methyl-2-(sulfanylmethyl)nonanoyl]oxystannyl] 8-methyl-2-(sulfanylmethyl)nonanoate
CID 140591803
[2-(2-ethylhexylsulfanyl)propanoyloxy-dioctylstannyl] 2-(2-ethylhexylsulfanyl)propanoate
CID 139673411
[dibutyl-[2-(methylamino)pentanoyloxy]stannyl] 2-(methylamino)pentanoate
CID 141249453
[bis(3-methoxy-3-oxopropyl)-(2-sulfanylicosanoyloxy)stannyl] 2-sulfanylicosanoate
CID 139833057
[dodecanoyloxy(didodecyl)stannyl] dodecanoate
CID 16684517
[dodecanoyloxy(dihexyl)stannyl] dodecanoate
CID 16685116
[dibutyl-[2-(sulfanylmethyl)icos-3-enoyloxy]stannyl] 2-(sulfanylmethyl)icos-3-enoate
CID 139617514

Frequently Asked Questions

What is the IUPAC name of [(2-methyl-4-sulfanylbutanoyl)oxy-dioctylstannyl] 2-methyl-4-sulfanylbutanoate?
The IUPAC name of [(2-methyl-4-sulfanylbutanoyl)oxy-dioctylstannyl] 2-methyl-4-sulfanylbutanoate (CID 139785524) is [(2-methyl-4-sulfanylbutanoyl)oxy-dioctylstannyl] 2-methyl-4-sulfanylbutanoate.
What is the SMILES notation for [(2-methyl-4-sulfanylbutanoyl)oxy-dioctylstannyl] 2-methyl-4-sulfanylbutanoate?
The canonical SMILES for [(2-methyl-4-sulfanylbutanoyl)oxy-dioctylstannyl] 2-methyl-4-sulfanylbutanoate is CCCCCCCC[Sn](CCCCCCCC)(OC(=O)C(C)CCS)OC(=O)C(C)CCS.
What is the InChIKey of [(2-methyl-4-sulfanylbutanoyl)oxy-dioctylstannyl] 2-methyl-4-sulfanylbutanoate?
The InChIKey is HMFFSFQAIGLILO-UHFFFAOYSA-L. The full InChI is InChI=1S/2C8H17.2C5H10O2S.Sn/c2*1-3-5-7-8-6-4-2;2*1-4(2-3-8)5(6)7;/h2*1,3-8H2,2H3;2*4,8H,2-3H2,1H3,(H,6,7);/q;;;;+2/p-2.
What are the key properties of [(2-methyl-4-sulfanylbutanoyl)oxy-dioctylstannyl] 2-methyl-4-sulfanylbutanoate?
[(2-methyl-4-sulfanylbutanoyl)oxy-dioctylstannyl] 2-methyl-4-sulfanylbutanoate has a molecular weight of 611.54 g/mol, XLogP of 8.15, 22 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-methyl-4-sulfanylbutanoyl)oxy-dioctylstannyl] 2-methyl-4-sulfanylbutanoate is sourced from PubChem (CID 139785524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).