[dibutyl-[2-hydroxy-2-(2-sulfanylethyl)dodecanoyl]oxystannyl] 2-hydroxy-2-(2-sulfanylethyl)dodecanoate

C36H72O6S2Sn — CID 139785479

IUPAC[dibutyl-[2-hydroxy-2-(2-sulfanylethyl)dodecanoyl]oxystannyl] 2-hydroxy-2-(2-sulfanylethyl)dodecanoate
SMILESCCCCCCCCCCC(O)(CCS)C(=O)O[Sn](CCCC)(CCCC)OC(=O)C(O)(CCS)CCCCCCCCCC
InChIInChI=1S/2C14H28O3S.2C4H9.Sn/c2*1-2-3-4-5-6-7-8-9-10-14(17,11-12-18)13(15)16;2*1-3-4-2;/h2*17-18H,2-12H2,1H3,(H,15,16);2*1,3-4H2,2H3;/q;;;;+2/p-2
InChIKeyHUDKWMQLCGNTGT-UHFFFAOYSA-L
MW783.81 g/mol
LogP10.28
Rot. Bonds32

About [dibutyl-[2-hydroxy-2-(2-sulfanylethyl)dodecanoyl]oxystannyl] 2-hydroxy-2-(2-sulfanylethyl)dodecanoate

[dibutyl-[2-hydroxy-2-(2-sulfanylethyl)dodecanoyl]oxystannyl] 2-hydroxy-2-(2-sulfanylethyl)dodecanoate (PubChem CID 139785479) has the molecular formula C36H72O6S2Sn and a molecular weight of 783.81 g/mol. Its IUPAC name is [dibutyl-[2-hydroxy-2-(2-sulfanylethyl)dodecanoyl]oxystannyl] 2-hydroxy-2-(2-sulfanylethyl)dodecanoate.

Molecular Properties

Compound Name[dibutyl-[2-hydroxy-2-(2-sulfanylethyl)dodecanoyl]oxystannyl] 2-hydroxy-2-(2-sulfanylethyl)dodecanoate
PubChem CID139785479
Molecular FormulaC36H72O6S2Sn
Molecular Weight783.81 g/mol
Exact Mass784.38
IUPAC Name[dibutyl-[2-hydroxy-2-(2-sulfanylethyl)dodecanoyl]oxystannyl] 2-hydroxy-2-(2-sulfanylethyl)dodecanoate
SMILESCCCCCCCCCCC(O)(CCS)C(=O)O[Sn](CCCC)(CCCC)OC(=O)C(O)(CCS)CCCCCCCCCC
InChIInChI=1S/2C14H28O3S.2C4H9.Sn/c2*1-2-3-4-5-6-7-8-9-10-14(17,11-12-18)13(15)16;2*1-3-4-2;/h2*17-18H,2-12H2,1H3,(H,15,16);2*1,3-4H2,2H3;/q;;;;+2/p-2
InChIKeyHUDKWMQLCGNTGT-UHFFFAOYSA-L
XLogP10.28
TPSA93.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds32
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.81
LogP ≤ 510.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-octadecyl-2-sulfanylicosanoyl)oxystannyl] 2-octadecyl-2-sulfanylicosanoate
CID 139697711
tris[(2-hydroxy-2-octyldecanoyl)oxy]stannyl 2-hydroxy-2-octyldecanoate
CID 162371792
[didodecyl(3-sulfanylpropanoyloxy)stannyl] 3-sulfanylpropanoate
CID 139668477
octyl 2-dodecyl-2-hydroxyoctadecanoate
CID 87083782
2-hexyl-2-hydroxyoctanethioic S-acid
CID 88618272
[dibutyl-[2-(2-sulfanylethyl)octanoyloxy]stannyl] 2-(2-sulfanylethyl)octanoate
CID 139680475
[dibutyl(7,7-dimethyloctanoyloxy)stannyl] 7,7-dimethyloctanoate
CID 90470537
[butyl-bis[(2-ethyl-2-sulfanyloctanoyl)oxy]stannyl] 2-ethyl-2-sulfanyloctanoate
CID 139836559
[(2-methyl-4-sulfanylbutanoyl)oxy-dioctylstannyl] 2-methyl-4-sulfanylbutanoate
CID 139785524
2-hydroxy-2-pentyloctanoic acid
CID 18462834
(2R)-2-dodecyl-2-hydroxytricosanoic acid
CID 163058779
[dibutyl-(2-methyl-4-sulfanylbutanoyl)oxystannyl] 2-methyl-4-sulfanylbutanoate
CID 139785453

Frequently Asked Questions

What is the IUPAC name of [dibutyl-[2-hydroxy-2-(2-sulfanylethyl)dodecanoyl]oxystannyl] 2-hydroxy-2-(2-sulfanylethyl)dodecanoate?
The IUPAC name of [dibutyl-[2-hydroxy-2-(2-sulfanylethyl)dodecanoyl]oxystannyl] 2-hydroxy-2-(2-sulfanylethyl)dodecanoate (CID 139785479) is [dibutyl-[2-hydroxy-2-(2-sulfanylethyl)dodecanoyl]oxystannyl] 2-hydroxy-2-(2-sulfanylethyl)dodecanoate.
What is the SMILES notation for [dibutyl-[2-hydroxy-2-(2-sulfanylethyl)dodecanoyl]oxystannyl] 2-hydroxy-2-(2-sulfanylethyl)dodecanoate?
The canonical SMILES for [dibutyl-[2-hydroxy-2-(2-sulfanylethyl)dodecanoyl]oxystannyl] 2-hydroxy-2-(2-sulfanylethyl)dodecanoate is CCCCCCCCCCC(O)(CCS)C(=O)O[Sn](CCCC)(CCCC)OC(=O)C(O)(CCS)CCCCCCCCCC.
What is the InChIKey of [dibutyl-[2-hydroxy-2-(2-sulfanylethyl)dodecanoyl]oxystannyl] 2-hydroxy-2-(2-sulfanylethyl)dodecanoate?
The InChIKey is HUDKWMQLCGNTGT-UHFFFAOYSA-L. The full InChI is InChI=1S/2C14H28O3S.2C4H9.Sn/c2*1-2-3-4-5-6-7-8-9-10-14(17,11-12-18)13(15)16;2*1-3-4-2;/h2*17-18H,2-12H2,1H3,(H,15,16);2*1,3-4H2,2H3;/q;;;;+2/p-2.
What are the key properties of [dibutyl-[2-hydroxy-2-(2-sulfanylethyl)dodecanoyl]oxystannyl] 2-hydroxy-2-(2-sulfanylethyl)dodecanoate?
[dibutyl-[2-hydroxy-2-(2-sulfanylethyl)dodecanoyl]oxystannyl] 2-hydroxy-2-(2-sulfanylethyl)dodecanoate has a molecular weight of 783.81 g/mol, XLogP of 10.28, 32 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [dibutyl-[2-hydroxy-2-(2-sulfanylethyl)dodecanoyl]oxystannyl] 2-hydroxy-2-(2-sulfanylethyl)dodecanoate is sourced from PubChem (CID 139785479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).