[dibutyl-(2-methyl-4-sulfanylbutanoyl)oxystannyl] 2-methyl-4-sulfanylbutanoate

C18H36O4S2Sn — CID 139785453

IUPAC[dibutyl-(2-methyl-4-sulfanylbutanoyl)oxystannyl] 2-methyl-4-sulfanylbutanoate
SMILESCCCC[Sn](CCCC)(OC(=O)C(C)CCS)OC(=O)C(C)CCS
InChIInChI=1S/2C5H10O2S.2C4H9.Sn/c2*1-4(2-3-8)5(6)7;2*1-3-4-2;/h2*4,8H,2-3H2,1H3,(H,6,7);2*1,3-4H2,2H3;/q;;;;+2/p-2
InChIKeyKAWYXDCBMCUYRX-UHFFFAOYSA-L
MW499.33 g/mol
LogP5.03
Rot. Bonds14

About [dibutyl-(2-methyl-4-sulfanylbutanoyl)oxystannyl] 2-methyl-4-sulfanylbutanoate

[dibutyl-(2-methyl-4-sulfanylbutanoyl)oxystannyl] 2-methyl-4-sulfanylbutanoate (PubChem CID 139785453) has the molecular formula C18H36O4S2Sn and a molecular weight of 499.33 g/mol. Its IUPAC name is [dibutyl-(2-methyl-4-sulfanylbutanoyl)oxystannyl] 2-methyl-4-sulfanylbutanoate.

Molecular Properties

Compound Name[dibutyl-(2-methyl-4-sulfanylbutanoyl)oxystannyl] 2-methyl-4-sulfanylbutanoate
PubChem CID139785453
Molecular FormulaC18H36O4S2Sn
Molecular Weight499.33 g/mol
Exact Mass500.11
IUPAC Name[dibutyl-(2-methyl-4-sulfanylbutanoyl)oxystannyl] 2-methyl-4-sulfanylbutanoate
SMILESCCCC[Sn](CCCC)(OC(=O)C(C)CCS)OC(=O)C(C)CCS
InChIInChI=1S/2C5H10O2S.2C4H9.Sn/c2*1-4(2-3-8)5(6)7;2*1-3-4-2;/h2*4,8H,2-3H2,1H3,(H,6,7);2*1,3-4H2,2H3;/q;;;;+2/p-2
InChIKeyKAWYXDCBMCUYRX-UHFFFAOYSA-L
XLogP5.03
TPSA52.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.33
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [dibutyl-(2-methyl-4-sulfanylbutanoyl)oxystannyl] 2-methyl-4-sulfanylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2-methyl-4-sulfanylbutanoyl)oxy-dioctylstannyl] 2-methyl-4-sulfanylbutanoate
CID 139785524
[dibutyl-[2-(2-sulfanylethyl)octanoyloxy]stannyl] 2-(2-sulfanylethyl)octanoate
CID 139680475
[dibutyl-[2-(methylamino)pentanoyloxy]stannyl] 2-(methylamino)pentanoate
CID 141249453
[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
sulfanylmethyl 2-methylhexanoate
CID 90235520
[dibutyl-[2-(sulfanylmethyl)icos-3-enoyloxy]stannyl] 2-(sulfanylmethyl)icos-3-enoate
CID 139617514
[didodecyl(3-sulfanylpropanoyloxy)stannyl] 3-sulfanylpropanoate
CID 139668477
[butanoyloxy(dibutyl)stannyl] butanoate
CID 16684199
[bis(3-methoxy-3-oxopropyl)-(2-sulfanylicosanoyloxy)stannyl] 2-sulfanylicosanoate
CID 139833057
ethyl 2-methylhexanoate
CID 12714009
4-O-[dibutyl-(3-hydroxy-4-methoxy-4-oxobutanoyl)oxystannyl] 1-O-methyl 2-hydroxybutanedioate
CID 139654458

Frequently Asked Questions

What is the IUPAC name of [dibutyl-(2-methyl-4-sulfanylbutanoyl)oxystannyl] 2-methyl-4-sulfanylbutanoate?
The IUPAC name of [dibutyl-(2-methyl-4-sulfanylbutanoyl)oxystannyl] 2-methyl-4-sulfanylbutanoate (CID 139785453) is [dibutyl-(2-methyl-4-sulfanylbutanoyl)oxystannyl] 2-methyl-4-sulfanylbutanoate.
What is the SMILES notation for [dibutyl-(2-methyl-4-sulfanylbutanoyl)oxystannyl] 2-methyl-4-sulfanylbutanoate?
The canonical SMILES for [dibutyl-(2-methyl-4-sulfanylbutanoyl)oxystannyl] 2-methyl-4-sulfanylbutanoate is CCCC[Sn](CCCC)(OC(=O)C(C)CCS)OC(=O)C(C)CCS.
What is the InChIKey of [dibutyl-(2-methyl-4-sulfanylbutanoyl)oxystannyl] 2-methyl-4-sulfanylbutanoate?
The InChIKey is KAWYXDCBMCUYRX-UHFFFAOYSA-L. The full InChI is InChI=1S/2C5H10O2S.2C4H9.Sn/c2*1-4(2-3-8)5(6)7;2*1-3-4-2;/h2*4,8H,2-3H2,1H3,(H,6,7);2*1,3-4H2,2H3;/q;;;;+2/p-2.
What are the key properties of [dibutyl-(2-methyl-4-sulfanylbutanoyl)oxystannyl] 2-methyl-4-sulfanylbutanoate?
[dibutyl-(2-methyl-4-sulfanylbutanoyl)oxystannyl] 2-methyl-4-sulfanylbutanoate has a molecular weight of 499.33 g/mol, XLogP of 5.03, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [dibutyl-(2-methyl-4-sulfanylbutanoyl)oxystannyl] 2-methyl-4-sulfanylbutanoate is sourced from PubChem (CID 139785453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).