Nonanoic acid, 1,1',1''-[(methylstannylidyne)tris(thio-2,1-ethanediyl)] ester

C34H66O6S3Sn — CID 100961

IUPAC2-[methyl-bis(2-nonanoyloxyethylsulfanyl)stannyl]sulfanylethyl nonanoate
SMILESCCCCCCCCC(=O)OCCS[Sn](C)(SCCOC(=O)CCCCCCCC)SCCOC(=O)CCCCCCCC
InChIInChI=1S/3C11H22O2S.CH3.Sn/c3*1-2-3-4-5-6-7-8-11(12)13-9-10-14;;/h3*14H,2-10H2,1H3;1H3;/q;;;;+3/p-3
InChIKeyOMEJTPMPMHOZBW-UHFFFAOYSA-K
MW785.80 g/mol
LogP—
Rot. Bonds36

About Nonanoic acid, 1,1',1''-[(methylstannylidyne)tris(thio-2,1-ethanediyl)] ester

Nonanoic acid, 1,1',1''-[(methylstannylidyne)tris(thio-2,1-ethanediyl)] ester (PubChem CID 100961) has the molecular formula C34H66O6S3Sn and a molecular weight of 785.80 g/mol. Its IUPAC name is 2-[methyl-bis(2-nonanoyloxyethylsulfanyl)stannyl]sulfanylethyl nonanoate.

Molecular Properties

Compound NameNonanoic acid, 1,1',1''-[(methylstannylidyne)tris(thio-2,1-ethanediyl)] ester
PubChem CID100961
Molecular FormulaC34H66O6S3Sn
Molecular Weight785.80 g/mol
Exact Mass786.30
IUPAC Name2-[methyl-bis(2-nonanoyloxyethylsulfanyl)stannyl]sulfanylethyl nonanoate
SMILESCCCCCCCCC(=O)OCCS[Sn](C)(SCCOC(=O)CCCCCCCC)SCCOC(=O)CCCCCCCC
InChIInChI=1S/3C11H22O2S.CH3.Sn/c3*1-2-3-4-5-6-7-8-11(12)13-9-10-14;;/h3*14H,2-10H2,1H3;1H3;/q;;;;+3/p-3
InChIKeyOMEJTPMPMHOZBW-UHFFFAOYSA-K
XLogP—
TPSA155.00 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds36
Heavy Atoms44
Complexity610

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500785.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze Nonanoic acid, 1,1',1''-[(methylstannylidyne)tris(thio-2,1-ethanediyl)] ester 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 Nonanoic acid, 1,1',1''-[(methylstannylidyne)tris(thio-2,1-ethanediyl)] ester?
The IUPAC name of Nonanoic acid, 1,1',1''-[(methylstannylidyne)tris(thio-2,1-ethanediyl)] ester (CID 100961) is 2-[methyl-bis(2-nonanoyloxyethylsulfanyl)stannyl]sulfanylethyl nonanoate.
What is the SMILES notation for Nonanoic acid, 1,1',1''-[(methylstannylidyne)tris(thio-2,1-ethanediyl)] ester?
The canonical SMILES for Nonanoic acid, 1,1',1''-[(methylstannylidyne)tris(thio-2,1-ethanediyl)] ester is CCCCCCCCC(=O)OCCS[Sn](C)(SCCOC(=O)CCCCCCCC)SCCOC(=O)CCCCCCCC.
What is the InChIKey of Nonanoic acid, 1,1',1''-[(methylstannylidyne)tris(thio-2,1-ethanediyl)] ester?
The InChIKey is OMEJTPMPMHOZBW-UHFFFAOYSA-K. The full InChI is InChI=1S/3C11H22O2S.CH3.Sn/c3*1-2-3-4-5-6-7-8-11(12)13-9-10-14;;/h3*14H,2-10H2,1H3;1H3;/q;;;;+3/p-3.
What are the key properties of Nonanoic acid, 1,1',1''-[(methylstannylidyne)tris(thio-2,1-ethanediyl)] ester?
Nonanoic acid, 1,1',1''-[(methylstannylidyne)tris(thio-2,1-ethanediyl)] ester has a molecular weight of 785.80 g/mol, XLogP of not available, 36 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for Nonanoic acid, 1,1',1''-[(methylstannylidyne)tris(thio-2,1-ethanediyl)] ester is sourced from PubChem (CID 100961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).