dibutyltin(2+);bis(2-hexyl-2-hydroxyoctanethioate)

C36H72O4S2Sn — CID 88618271

IUPACdibutyltin(2+);bis(2-hexyl-2-hydroxyoctanethioate)
SMILESCCCCCCC(O)(CCCCCC)C(=O)[S-].CCCCCCC(O)(CCCCCC)C(=O)[S-].CCCC[Sn+2]CCCC
InChIInChI=1S/2C14H28O2S.2C4H9.Sn/c2*1-3-5-7-9-11-14(16,13(15)17)12-10-8-6-4-2;2*1-3-4-2;/h2*16H,3-12H2,1-2H3,(H,15,17);2*1,3-4H2,2H3;/q;;;;+2/p-2
InChIKeyMUGMQBYQHVHUTC-UHFFFAOYSA-L
MW751.81 g/mol
LogP10.59
Rot. Bonds28

About dibutyltin(2+);bis(2-hexyl-2-hydroxyoctanethioate)

dibutyltin(2+);bis(2-hexyl-2-hydroxyoctanethioate) (PubChem CID 88618271) has the molecular formula C36H72O4S2Sn and a molecular weight of 751.81 g/mol. Its IUPAC name is dibutyltin(2+);bis(2-hexyl-2-hydroxyoctanethioate).

Molecular Properties

Compound Namedibutyltin(2+);bis(2-hexyl-2-hydroxyoctanethioate)
PubChem CID88618271
Molecular FormulaC36H72O4S2Sn
Molecular Weight751.81 g/mol
Exact Mass752.39
IUPAC Namedibutyltin(2+);bis(2-hexyl-2-hydroxyoctanethioate)
SMILESCCCCCCC(O)(CCCCCC)C(=O)[S-].CCCCCCC(O)(CCCCCC)C(=O)[S-].CCCC[Sn+2]CCCC
InChIInChI=1S/2C14H28O2S.2C4H9.Sn/c2*1-3-5-7-9-11-14(16,13(15)17)12-10-8-6-4-2;2*1-3-4-2;/h2*16H,3-12H2,1-2H3,(H,15,17);2*1,3-4H2,2H3;/q;;;;+2/p-2
InChIKeyMUGMQBYQHVHUTC-UHFFFAOYSA-L
XLogP10.59
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.81
LogP ≤ 510.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

dioctyltin(2+);propanethioate
CID 87846973
(2R)-2-dodecyl-2-hydroxytricosanoic acid
CID 163058779
2-hydroxy-2-pentyloctanoic acid
CID 18462834
2-hexyl-2-hydroxyoctanethioic S-acid
CID 88618272
2,2-dimethyloctanethioate
CID 18983936
dibutyltin(2+);bis(2-nonyl-2-(sulfanylmethyl)undecanoate)
CID 87392974
dibutyltin(2+);bis(2-ethyl-2-sulfanyloctanoate)
CID 18926728
2-hydroxy-2-pentylheptanoic acid
CID 18462857
2-ethyl-2-hydroxyoctadecanoic acid
CID 23182335
di(nonyl)tin(2+)
CID 157300881
bis(dibutyltin(2+));bis(dodecanoate);bis(octanoate)
CID 160581451
hexyl 2-ethyl-2-hydroxyoctadecanoate
CID 87284939

Frequently Asked Questions

What is the IUPAC name of dibutyltin(2+);bis(2-hexyl-2-hydroxyoctanethioate)?
The IUPAC name of dibutyltin(2+);bis(2-hexyl-2-hydroxyoctanethioate) (CID 88618271) is dibutyltin(2+);bis(2-hexyl-2-hydroxyoctanethioate).
What is the SMILES notation for dibutyltin(2+);bis(2-hexyl-2-hydroxyoctanethioate)?
The canonical SMILES for dibutyltin(2+);bis(2-hexyl-2-hydroxyoctanethioate) is CCCCCCC(O)(CCCCCC)C(=O)[S-].CCCCCCC(O)(CCCCCC)C(=O)[S-].CCCC[Sn+2]CCCC.
What is the InChIKey of dibutyltin(2+);bis(2-hexyl-2-hydroxyoctanethioate)?
The InChIKey is MUGMQBYQHVHUTC-UHFFFAOYSA-L. The full InChI is InChI=1S/2C14H28O2S.2C4H9.Sn/c2*1-3-5-7-9-11-14(16,13(15)17)12-10-8-6-4-2;2*1-3-4-2;/h2*16H,3-12H2,1-2H3,(H,15,17);2*1,3-4H2,2H3;/q;;;;+2/p-2.
What are the key properties of dibutyltin(2+);bis(2-hexyl-2-hydroxyoctanethioate)?
dibutyltin(2+);bis(2-hexyl-2-hydroxyoctanethioate) has a molecular weight of 751.81 g/mol, XLogP of 10.59, 28 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyltin(2+);bis(2-hexyl-2-hydroxyoctanethioate) is sourced from PubChem (CID 88618271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).