dibutyltin(2+);bis(2-methyl-2-sulfanylhexanoate)

C22H44O4S2Sn — CID 88846994

IUPACdibutyltin(2+);bis(2-methyl-2-sulfanylhexanoate)
SMILESCCCCC(C)(S)C(=O)[O-].CCCCC(C)(S)C(=O)[O-].CCCC[Sn+2]CCCC
InChIInChI=1S/2C7H14O2S.2C4H9.Sn/c2*1-3-4-5-7(2,10)6(8)9;2*1-3-4-2;/h2*10H,3-5H2,1-2H3,(H,8,9);2*1,3-4H2,2H3;/q;;;;+2/p-2
InChIKeyVLTLJWPUEILSSD-UHFFFAOYSA-L
MW555.44 g/mol
LogP4.36
Rot. Bonds14

About dibutyltin(2+);bis(2-methyl-2-sulfanylhexanoate)

dibutyltin(2+);bis(2-methyl-2-sulfanylhexanoate) (PubChem CID 88846994) has the molecular formula C22H44O4S2Sn and a molecular weight of 555.44 g/mol. Its IUPAC name is dibutyltin(2+);bis(2-methyl-2-sulfanylhexanoate).

Molecular Properties

Compound Namedibutyltin(2+);bis(2-methyl-2-sulfanylhexanoate)
PubChem CID88846994
Molecular FormulaC22H44O4S2Sn
Molecular Weight555.44 g/mol
Exact Mass556.17
IUPAC Namedibutyltin(2+);bis(2-methyl-2-sulfanylhexanoate)
SMILESCCCCC(C)(S)C(=O)[O-].CCCCC(C)(S)C(=O)[O-].CCCC[Sn+2]CCCC
InChIInChI=1S/2C7H14O2S.2C4H9.Sn/c2*1-3-4-5-7(2,10)6(8)9;2*1-3-4-2;/h2*10H,3-5H2,1-2H3,(H,8,9);2*1,3-4H2,2H3;/q;;;;+2/p-2
InChIKeyVLTLJWPUEILSSD-UHFFFAOYSA-L
XLogP4.36
TPSA80.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.44
LogP ≤ 54.36
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'}

Analyze dibutyltin(2+);bis(2-methyl-2-sulfanylhexanoate) 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

dibutyltin(2+);bis(2-ethyl-2-sulfanyloctanoate)
CID 18926728
dibutyltin(2+);2,2-dimethylhexanedioate
CID 22463139
dibutyltin(2+);bis(2-nonyl-2-(sulfanylmethyl)undecanoate)
CID 87392974
dibutyltin(2+);bis(2-sulfanylpropanoate)
CID 53471901
dibutyltin(2+);bis(3-oxobutanoate)
CID 22571283
bis(dibutyltin(2+));bis(dodecanoate);bis(octanoate)
CID 160581451
(2R)-2-ethyl-2-methylhexanoate
CID 86308625
dibutyltin(2+);bis(2-ethylhex-2-enoate)
CID 88626421
dibutyltin(2+);bis(octadecanoate);tin(4+)
CID 159975771
bis(dibutyltin(2+));tetrakis(dodecanoate);tin(4+)
CID 159339452
dibutyltin(2+);pentakis(dodecanoate);sulfanide;tin(4+)
CID 161266983
silver 2-methyl-2-propylhexanoate
CID 175204967

Frequently Asked Questions

What is the IUPAC name of dibutyltin(2+);bis(2-methyl-2-sulfanylhexanoate)?
The IUPAC name of dibutyltin(2+);bis(2-methyl-2-sulfanylhexanoate) (CID 88846994) is dibutyltin(2+);bis(2-methyl-2-sulfanylhexanoate).
What is the SMILES notation for dibutyltin(2+);bis(2-methyl-2-sulfanylhexanoate)?
The canonical SMILES for dibutyltin(2+);bis(2-methyl-2-sulfanylhexanoate) is CCCCC(C)(S)C(=O)[O-].CCCCC(C)(S)C(=O)[O-].CCCC[Sn+2]CCCC.
What is the InChIKey of dibutyltin(2+);bis(2-methyl-2-sulfanylhexanoate)?
The InChIKey is VLTLJWPUEILSSD-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H14O2S.2C4H9.Sn/c2*1-3-4-5-7(2,10)6(8)9;2*1-3-4-2;/h2*10H,3-5H2,1-2H3,(H,8,9);2*1,3-4H2,2H3;/q;;;;+2/p-2.
What are the key properties of dibutyltin(2+);bis(2-methyl-2-sulfanylhexanoate)?
dibutyltin(2+);bis(2-methyl-2-sulfanylhexanoate) has a molecular weight of 555.44 g/mol, XLogP of 4.36, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyltin(2+);bis(2-methyl-2-sulfanylhexanoate) is sourced from PubChem (CID 88846994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).