[bis[[2-(4-methoxybutylsulfanyl)acetyl]oxy]-methylstannyl] 2-(4-methoxybutylsulfanyl)acetate

C22H42O9S3Sn — CID 139668476

IUPAC[bis[[2-(4-methoxybutylsulfanyl)acetyl]oxy]-methylstannyl] 2-(4-methoxybutylsulfanyl)acetate
SMILESCOCCCCSCC(=O)O[Sn](C)(OC(=O)CSCCCCOC)OC(=O)CSCCCCOC
InChIInChI=1S/3C7H14O3S.CH3.Sn/c3*1-10-4-2-3-5-11-6-7(8)9;;/h3*2-6H2,1H3,(H,8,9);1H3;/q;;;;+3/p-3
InChIKeyGBNKPMJXNSEPKE-UHFFFAOYSA-K
MW665.48 g/mol
LogP3.66
Rot. Bonds24

About [bis[[2-(4-methoxybutylsulfanyl)acetyl]oxy]-methylstannyl] 2-(4-methoxybutylsulfanyl)acetate

[bis[[2-(4-methoxybutylsulfanyl)acetyl]oxy]-methylstannyl] 2-(4-methoxybutylsulfanyl)acetate (PubChem CID 139668476) has the molecular formula C22H42O9S3Sn and a molecular weight of 665.48 g/mol. Its IUPAC name is [bis[[2-(4-methoxybutylsulfanyl)acetyl]oxy]-methylstannyl] 2-(4-methoxybutylsulfanyl)acetate.

Molecular Properties

Compound Name[bis[[2-(4-methoxybutylsulfanyl)acetyl]oxy]-methylstannyl] 2-(4-methoxybutylsulfanyl)acetate
PubChem CID139668476
Molecular FormulaC22H42O9S3Sn
Molecular Weight665.48 g/mol
Exact Mass666.10
IUPAC Name[bis[[2-(4-methoxybutylsulfanyl)acetyl]oxy]-methylstannyl] 2-(4-methoxybutylsulfanyl)acetate
SMILESCOCCCCSCC(=O)O[Sn](C)(OC(=O)CSCCCCOC)OC(=O)CSCCCCOC
InChIInChI=1S/3C7H14O3S.CH3.Sn/c3*1-10-4-2-3-5-11-6-7(8)9;;/h3*2-6H2,1H3,(H,8,9);1H3;/q;;;;+3/p-3
InChIKeyGBNKPMJXNSEPKE-UHFFFAOYSA-K
XLogP3.66
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.48
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [bis[[2-(4-methoxybutylsulfanyl)acetyl]oxy]-methylstannyl] 2-(4-methoxybutylsulfanyl)acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [bis[[2-(4-methoxybutylsulfanyl)acetyl]oxy]-methylstannyl] 2-(4-methoxybutylsulfanyl)acetate?
The IUPAC name of [bis[[2-(4-methoxybutylsulfanyl)acetyl]oxy]-methylstannyl] 2-(4-methoxybutylsulfanyl)acetate (CID 139668476) is [bis[[2-(4-methoxybutylsulfanyl)acetyl]oxy]-methylstannyl] 2-(4-methoxybutylsulfanyl)acetate.
What is the SMILES notation for [bis[[2-(4-methoxybutylsulfanyl)acetyl]oxy]-methylstannyl] 2-(4-methoxybutylsulfanyl)acetate?
The canonical SMILES for [bis[[2-(4-methoxybutylsulfanyl)acetyl]oxy]-methylstannyl] 2-(4-methoxybutylsulfanyl)acetate is COCCCCSCC(=O)O[Sn](C)(OC(=O)CSCCCCOC)OC(=O)CSCCCCOC.
What is the InChIKey of [bis[[2-(4-methoxybutylsulfanyl)acetyl]oxy]-methylstannyl] 2-(4-methoxybutylsulfanyl)acetate?
The InChIKey is GBNKPMJXNSEPKE-UHFFFAOYSA-K. The full InChI is InChI=1S/3C7H14O3S.CH3.Sn/c3*1-10-4-2-3-5-11-6-7(8)9;;/h3*2-6H2,1H3,(H,8,9);1H3;/q;;;;+3/p-3.
What are the key properties of [bis[[2-(4-methoxybutylsulfanyl)acetyl]oxy]-methylstannyl] 2-(4-methoxybutylsulfanyl)acetate?
[bis[[2-(4-methoxybutylsulfanyl)acetyl]oxy]-methylstannyl] 2-(4-methoxybutylsulfanyl)acetate has a molecular weight of 665.48 g/mol, XLogP of 3.66, 24 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [bis[[2-(4-methoxybutylsulfanyl)acetyl]oxy]-methylstannyl] 2-(4-methoxybutylsulfanyl)acetate is sourced from PubChem (CID 139668476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).