[dibutyl-(2-octadecyl-2-sulfanylicosanoyl)oxystannyl] 2-octadecyl-2-sulfanylicosanoate

C84H168O4S2Sn — CID 139697711

IUPAC[dibutyl-(2-octadecyl-2-sulfanylicosanoyl)oxystannyl] 2-octadecyl-2-sulfanylicosanoate
SMILESCCCCCCCCCCCCCCCCCCC(S)(CCCCCCCCCCCCCCCCCC)C(=O)O[Sn](CCCC)(CCCC)OC(=O)C(S)(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/2C38H76O2S.2C4H9.Sn/c2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38(41,37(39)40)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;2*1-3-4-2;/h2*41H,3-36H2,1-2H3,(H,39,40);2*1,3-4H2,2H3;/q;;;;+2/p-2
InChIKeyGFAOOHPSQZQJEI-UHFFFAOYSA-L
MW1425.11 g/mol
LogP31.06
Rot. Bonds78

About [dibutyl-(2-octadecyl-2-sulfanylicosanoyl)oxystannyl] 2-octadecyl-2-sulfanylicosanoate

[dibutyl-(2-octadecyl-2-sulfanylicosanoyl)oxystannyl] 2-octadecyl-2-sulfanylicosanoate (PubChem CID 139697711) has the molecular formula C84H168O4S2Sn and a molecular weight of 1425.11 g/mol. Its IUPAC name is [dibutyl-(2-octadecyl-2-sulfanylicosanoyl)oxystannyl] 2-octadecyl-2-sulfanylicosanoate.

Molecular Properties

Compound Name[dibutyl-(2-octadecyl-2-sulfanylicosanoyl)oxystannyl] 2-octadecyl-2-sulfanylicosanoate
PubChem CID139697711
Molecular FormulaC84H168O4S2Sn
Molecular Weight1425.11 g/mol
Exact Mass1425.14
IUPAC Name[dibutyl-(2-octadecyl-2-sulfanylicosanoyl)oxystannyl] 2-octadecyl-2-sulfanylicosanoate
SMILESCCCCCCCCCCCCCCCCCCC(S)(CCCCCCCCCCCCCCCCCC)C(=O)O[Sn](CCCC)(CCCC)OC(=O)C(S)(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/2C38H76O2S.2C4H9.Sn/c2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38(41,37(39)40)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;2*1-3-4-2;/h2*41H,3-36H2,1-2H3,(H,39,40);2*1,3-4H2,2H3;/q;;;;+2/p-2
InChIKeyGFAOOHPSQZQJEI-UHFFFAOYSA-L
XLogP31.06
TPSA52.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds78
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001425.11
LogP ≤ 531.06
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

[butyl-bis[(2-ethyl-2-sulfanyloctanoyl)oxy]stannyl] 2-ethyl-2-sulfanyloctanoate
CID 139836559
[dibutyl-[2-hydroxy-2-(2-sulfanylethyl)dodecanoyl]oxystannyl] 2-hydroxy-2-(2-sulfanylethyl)dodecanoate
CID 139785479
[dibutyl(7,7-dimethyloctanoyloxy)stannyl] 7,7-dimethyloctanoate
CID 90470537
[dodecanoyloxy(dihexyl)stannyl] dodecanoate
CID 16685116
[dodecanoyloxy(didodecyl)stannyl] dodecanoate
CID 16684517
[didodecyl(3-sulfanylpropanoyloxy)stannyl] 3-sulfanylpropanoate
CID 139668477
[butanoyloxy(dibutyl)stannyl] butanoate
CID 16684199
2-ethyl-2-sulfanyltetradecanoic acid
CID 19798964
2-ethyl-2-sulfanyloctanoic acid
CID 18926729
[dibutyl-[dibutyl-[dibutyl(octanoyloxy)stannyl]oxystannyl]oxystannyl] octanoate
CID 23071227
2-(methoxymethyl)-2-sulfanylnonadecanoic acid
CID 172685453
1,4-dihydroxybutyl 2-octyl-2-sulfanyldecanoate;stannane
CID 173453102

Frequently Asked Questions

What is the IUPAC name of [dibutyl-(2-octadecyl-2-sulfanylicosanoyl)oxystannyl] 2-octadecyl-2-sulfanylicosanoate?
The IUPAC name of [dibutyl-(2-octadecyl-2-sulfanylicosanoyl)oxystannyl] 2-octadecyl-2-sulfanylicosanoate (CID 139697711) is [dibutyl-(2-octadecyl-2-sulfanylicosanoyl)oxystannyl] 2-octadecyl-2-sulfanylicosanoate.
What is the SMILES notation for [dibutyl-(2-octadecyl-2-sulfanylicosanoyl)oxystannyl] 2-octadecyl-2-sulfanylicosanoate?
The canonical SMILES for [dibutyl-(2-octadecyl-2-sulfanylicosanoyl)oxystannyl] 2-octadecyl-2-sulfanylicosanoate is CCCCCCCCCCCCCCCCCCC(S)(CCCCCCCCCCCCCCCCCC)C(=O)O[Sn](CCCC)(CCCC)OC(=O)C(S)(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC.
What is the InChIKey of [dibutyl-(2-octadecyl-2-sulfanylicosanoyl)oxystannyl] 2-octadecyl-2-sulfanylicosanoate?
The InChIKey is GFAOOHPSQZQJEI-UHFFFAOYSA-L. The full InChI is InChI=1S/2C38H76O2S.2C4H9.Sn/c2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38(41,37(39)40)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;2*1-3-4-2;/h2*41H,3-36H2,1-2H3,(H,39,40);2*1,3-4H2,2H3;/q;;;;+2/p-2.
What are the key properties of [dibutyl-(2-octadecyl-2-sulfanylicosanoyl)oxystannyl] 2-octadecyl-2-sulfanylicosanoate?
[dibutyl-(2-octadecyl-2-sulfanylicosanoyl)oxystannyl] 2-octadecyl-2-sulfanylicosanoate has a molecular weight of 1425.11 g/mol, XLogP of 31.06, 78 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [dibutyl-(2-octadecyl-2-sulfanylicosanoyl)oxystannyl] 2-octadecyl-2-sulfanylicosanoate is sourced from PubChem (CID 139697711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).