[dibutyl-[2-(2-sulfanylethyl)octanoyloxy]stannyl] 2-(2-sulfanylethyl)octanoate

C28H56O4S2Sn — CID 139680475

IUPAC[dibutyl-[2-(2-sulfanylethyl)octanoyloxy]stannyl] 2-(2-sulfanylethyl)octanoate
SMILESCCCCCCC(CCS)C(=O)O[Sn](CCCC)(CCCC)OC(=O)C(CCS)CCCCCC
InChIInChI=1S/2C10H20O2S.2C4H9.Sn/c2*1-2-3-4-5-6-9(7-8-13)10(11)12;2*1-3-4-2;/h2*9,13H,2-8H2,1H3,(H,11,12);2*1,3-4H2,2H3;/q;;;;+2/p-2
InChIKeyOOTYQGITROLLRJ-UHFFFAOYSA-L
MW639.60 g/mol
LogP8.93
Rot. Bonds24

About [dibutyl-[2-(2-sulfanylethyl)octanoyloxy]stannyl] 2-(2-sulfanylethyl)octanoate

[dibutyl-[2-(2-sulfanylethyl)octanoyloxy]stannyl] 2-(2-sulfanylethyl)octanoate (PubChem CID 139680475) has the molecular formula C28H56O4S2Sn and a molecular weight of 639.60 g/mol. Its IUPAC name is [dibutyl-[2-(2-sulfanylethyl)octanoyloxy]stannyl] 2-(2-sulfanylethyl)octanoate.

Molecular Properties

Compound Name[dibutyl-[2-(2-sulfanylethyl)octanoyloxy]stannyl] 2-(2-sulfanylethyl)octanoate
PubChem CID139680475
Molecular FormulaC28H56O4S2Sn
Molecular Weight639.60 g/mol
Exact Mass640.26
IUPAC Name[dibutyl-[2-(2-sulfanylethyl)octanoyloxy]stannyl] 2-(2-sulfanylethyl)octanoate
SMILESCCCCCCC(CCS)C(=O)O[Sn](CCCC)(CCCC)OC(=O)C(CCS)CCCCCC
InChIInChI=1S/2C10H20O2S.2C4H9.Sn/c2*1-2-3-4-5-6-9(7-8-13)10(11)12;2*1-3-4-2;/h2*9,13H,2-8H2,1H3,(H,11,12);2*1,3-4H2,2H3;/q;;;;+2/p-2
InChIKeyOOTYQGITROLLRJ-UHFFFAOYSA-L
XLogP8.93
TPSA52.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.60
LogP ≤ 58.93
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-[8-methyl-2-(sulfanylmethyl)nonanoyl]oxystannyl] 8-methyl-2-(sulfanylmethyl)nonanoate
CID 140591803
[didodecyl-[8-methyl-2-(sulfanylmethyl)nonanoyl]oxystannyl] 8-methyl-2-(sulfanylmethyl)nonanoate
CID 139785475
[(2-methyl-4-sulfanylbutanoyl)oxy-dioctylstannyl] 2-methyl-4-sulfanylbutanoate
CID 139785524
[dibutyl-(2-methyl-4-sulfanylbutanoyl)oxystannyl] 2-methyl-4-sulfanylbutanoate
CID 139785453
[butyl-bis[2-(sulfanylmethyl)octanoyloxy]stannyl] 2-(sulfanylmethyl)octanoate
CID 139892349
2-(2-sulfanylethyl)icosanoic acid
CID 88820914
[methyl-bis[2-(sulfanylmethyl)tetradecanoyloxy]stannyl] 2-(sulfanylmethyl)tetradecanoate
CID 139805815
ethyl 2-dodecyltetradecanoate
CID 125289764
ethyl 2-hexyloctanoate
CID 18373010
[bis(3-methoxy-3-oxopropyl)-(2-sulfanylicosanoyloxy)stannyl] 2-sulfanylicosanoate
CID 139833057
[didodecyl(3-sulfanylpropanoyloxy)stannyl] 3-sulfanylpropanoate
CID 139668477
methyl 2-undecyltridecanoate
CID 176610383

Frequently Asked Questions

What is the IUPAC name of [dibutyl-[2-(2-sulfanylethyl)octanoyloxy]stannyl] 2-(2-sulfanylethyl)octanoate?
The IUPAC name of [dibutyl-[2-(2-sulfanylethyl)octanoyloxy]stannyl] 2-(2-sulfanylethyl)octanoate (CID 139680475) is [dibutyl-[2-(2-sulfanylethyl)octanoyloxy]stannyl] 2-(2-sulfanylethyl)octanoate.
What is the SMILES notation for [dibutyl-[2-(2-sulfanylethyl)octanoyloxy]stannyl] 2-(2-sulfanylethyl)octanoate?
The canonical SMILES for [dibutyl-[2-(2-sulfanylethyl)octanoyloxy]stannyl] 2-(2-sulfanylethyl)octanoate is CCCCCCC(CCS)C(=O)O[Sn](CCCC)(CCCC)OC(=O)C(CCS)CCCCCC.
What is the InChIKey of [dibutyl-[2-(2-sulfanylethyl)octanoyloxy]stannyl] 2-(2-sulfanylethyl)octanoate?
The InChIKey is OOTYQGITROLLRJ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C10H20O2S.2C4H9.Sn/c2*1-2-3-4-5-6-9(7-8-13)10(11)12;2*1-3-4-2;/h2*9,13H,2-8H2,1H3,(H,11,12);2*1,3-4H2,2H3;/q;;;;+2/p-2.
What are the key properties of [dibutyl-[2-(2-sulfanylethyl)octanoyloxy]stannyl] 2-(2-sulfanylethyl)octanoate?
[dibutyl-[2-(2-sulfanylethyl)octanoyloxy]stannyl] 2-(2-sulfanylethyl)octanoate has a molecular weight of 639.60 g/mol, XLogP of 8.93, 24 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [dibutyl-[2-(2-sulfanylethyl)octanoyloxy]stannyl] 2-(2-sulfanylethyl)octanoate is sourced from PubChem (CID 139680475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).