dibutyltin(2+);bis(2-nonyl-2-(sulfanylmethyl)undecanoate)

C50H100O4S2Sn — CID 87392974

IUPACdibutyltin(2+);bis(2-nonyl-2-(sulfanylmethyl)undecanoate)
SMILESCCCCCCCCCC(CS)(CCCCCCCCC)C(=O)[O-].CCCCCCCCCC(CS)(CCCCCCCCC)C(=O)[O-].CCCC[Sn+2]CCCC
InChIInChI=1S/2C21H42O2S.2C4H9.Sn/c2*1-3-5-7-9-11-13-15-17-21(19-24,20(22)23)18-16-14-12-10-8-6-4-2;2*1-3-4-2;/h2*24H,3-19H2,1-2H3,(H,22,23);2*1,3-4H2,2H3;/q;;;;+2/p-2
InChIKeyHNOSGTFIHKQNAN-UHFFFAOYSA-L
MW948.19 g/mol
LogP15.00
Rot. Bonds42

About dibutyltin(2+);bis(2-nonyl-2-(sulfanylmethyl)undecanoate)

dibutyltin(2+);bis(2-nonyl-2-(sulfanylmethyl)undecanoate) (PubChem CID 87392974) has the molecular formula C50H100O4S2Sn and a molecular weight of 948.19 g/mol. Its IUPAC name is dibutyltin(2+);bis(2-nonyl-2-(sulfanylmethyl)undecanoate).

Molecular Properties

Compound Namedibutyltin(2+);bis(2-nonyl-2-(sulfanylmethyl)undecanoate)
PubChem CID87392974
Molecular FormulaC50H100O4S2Sn
Molecular Weight948.19 g/mol
Exact Mass948.61
IUPAC Namedibutyltin(2+);bis(2-nonyl-2-(sulfanylmethyl)undecanoate)
SMILESCCCCCCCCCC(CS)(CCCCCCCCC)C(=O)[O-].CCCCCCCCCC(CS)(CCCCCCCCC)C(=O)[O-].CCCC[Sn+2]CCCC
InChIInChI=1S/2C21H42O2S.2C4H9.Sn/c2*1-3-5-7-9-11-13-15-17-21(19-24,20(22)23)18-16-14-12-10-8-6-4-2;2*1-3-4-2;/h2*24H,3-19H2,1-2H3,(H,22,23);2*1,3-4H2,2H3;/q;;;;+2/p-2
InChIKeyHNOSGTFIHKQNAN-UHFFFAOYSA-L
XLogP15.00
TPSA80.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds42
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500948.19
LogP ≤ 515.00
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

dibutyltin(2+);bis(2-ethyl-2-sulfanyloctanoate)
CID 18926728
tris(2,2-dihexyloctanoate);neodymium(3+)
CID 159599311
2-nonyl-2-(sulfanylmethyl)undecanoic acid
CID 87392975
2-dodecyl-2-(sulfanylmethyl)tetradecanoic acid
CID 142625168
chlorotin(3+);tris(2,2-dibutyloctadecanoate)
CID 173446918
dibutyltin(2+);bis(2-methyl-2-sulfanylhexanoate)
CID 88846994
2,2-dioctylundecanethioic S-acid
CID 87743498
dibutyltin(2+);bis(2-sulfanylpropanoate)
CID 53471901
bis(dibutyltin(2+));bis(dodecanoate);bis(octanoate)
CID 160581451
bis(dibutyltin(2+));tetrakis(dodecanoate);tin(4+)
CID 159339452
dibutyltin(2+);bis(octadecanoate);tin(4+)
CID 159975771
dibutyltin(2+);pentakis(dodecanoate);sulfanide;tin(4+)
CID 161266983

Frequently Asked Questions

What is the IUPAC name of dibutyltin(2+);bis(2-nonyl-2-(sulfanylmethyl)undecanoate)?
The IUPAC name of dibutyltin(2+);bis(2-nonyl-2-(sulfanylmethyl)undecanoate) (CID 87392974) is dibutyltin(2+);bis(2-nonyl-2-(sulfanylmethyl)undecanoate).
What is the SMILES notation for dibutyltin(2+);bis(2-nonyl-2-(sulfanylmethyl)undecanoate)?
The canonical SMILES for dibutyltin(2+);bis(2-nonyl-2-(sulfanylmethyl)undecanoate) is CCCCCCCCCC(CS)(CCCCCCCCC)C(=O)[O-].CCCCCCCCCC(CS)(CCCCCCCCC)C(=O)[O-].CCCC[Sn+2]CCCC.
What is the InChIKey of dibutyltin(2+);bis(2-nonyl-2-(sulfanylmethyl)undecanoate)?
The InChIKey is HNOSGTFIHKQNAN-UHFFFAOYSA-L. The full InChI is InChI=1S/2C21H42O2S.2C4H9.Sn/c2*1-3-5-7-9-11-13-15-17-21(19-24,20(22)23)18-16-14-12-10-8-6-4-2;2*1-3-4-2;/h2*24H,3-19H2,1-2H3,(H,22,23);2*1,3-4H2,2H3;/q;;;;+2/p-2.
What are the key properties of dibutyltin(2+);bis(2-nonyl-2-(sulfanylmethyl)undecanoate)?
dibutyltin(2+);bis(2-nonyl-2-(sulfanylmethyl)undecanoate) has a molecular weight of 948.19 g/mol, XLogP of 15.00, 42 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyltin(2+);bis(2-nonyl-2-(sulfanylmethyl)undecanoate) is sourced from PubChem (CID 87392974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).