dibutyltin(2+);bis(2-(6-methylheptylsulfanyl)acetate)

C28H56O4S2Sn — CID 22062378

IUPACdibutyltin(2+);bis(2-(6-methylheptylsulfanyl)acetate)
SMILESCC(C)CCCCCSCC(=O)[O-].CC(C)CCCCCSCC(=O)[O-].CCCC[Sn+2]CCCC
InChIInChI=1S/2C10H20O2S.2C4H9.Sn/c2*1-9(2)6-4-3-5-7-13-8-10(11)12;2*1-3-4-2;/h2*9H,3-8H2,1-2H3,(H,11,12);2*1,3-4H2,2H3;/q;;;;+2/p-2
InChIKeyYSCDKUPSJMMGGT-UHFFFAOYSA-L
MW639.60 g/mol
LogP6.50
Rot. Bonds22

About dibutyltin(2+);bis(2-(6-methylheptylsulfanyl)acetate)

dibutyltin(2+);bis(2-(6-methylheptylsulfanyl)acetate) (PubChem CID 22062378) has the molecular formula C28H56O4S2Sn and a molecular weight of 639.60 g/mol. Its IUPAC name is dibutyltin(2+);bis(2-(6-methylheptylsulfanyl)acetate).

Molecular Properties

Compound Namedibutyltin(2+);bis(2-(6-methylheptylsulfanyl)acetate)
PubChem CID22062378
Molecular FormulaC28H56O4S2Sn
Molecular Weight639.60 g/mol
Exact Mass640.26
IUPAC Namedibutyltin(2+);bis(2-(6-methylheptylsulfanyl)acetate)
SMILESCC(C)CCCCCSCC(=O)[O-].CC(C)CCCCCSCC(=O)[O-].CCCC[Sn+2]CCCC
InChIInChI=1S/2C10H20O2S.2C4H9.Sn/c2*1-9(2)6-4-3-5-7-13-8-10(11)12;2*1-3-4-2;/h2*9H,3-8H2,1-2H3,(H,11,12);2*1,3-4H2,2H3;/q;;;;+2/p-2
InChIKeyYSCDKUPSJMMGGT-UHFFFAOYSA-L
XLogP6.50
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.60
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

bis(6-methylheptyl)tin(2+);bis(2-(6-methylheptylsulfanyl)acetate)
CID 18508383
tetrakis(2-decylsulfanylacetate);tin(4+)
CID 162242326
zinc bis(2-octadecylsulfanylacetate)
CID 87182065
2-decylsulfanylacetate;tributylstannanylium
CID 88839676
dibutyl(dimethyl)stannane;bis(2-(6-methylheptylsulfanyl)acetic acid)
CID 157292375
antimony(3+);decanoate;bis(6-methylheptanoate)
CID 20517200
bis(2-[bis(octylsulfanyl)amino]acetate);dioctyltin(2+)
CID 87769878
bis(dibutyltin(2+));bis(dodecanoate);bis(octanoate)
CID 160581451
dibutyltin(2+);bis(2-sulfanylpropanoate)
CID 53471901
bismuth tris(2-(8-methylnonylsulfanyl)propanoate)
CID 159996734
bismuth tris(2-(6-methylheptylsulfanyl)propanoate)
CID 158810509
dibutyltin(2+);bis(3-methylbutan-1-olate)
CID 23073809

Frequently Asked Questions

What is the IUPAC name of dibutyltin(2+);bis(2-(6-methylheptylsulfanyl)acetate)?
The IUPAC name of dibutyltin(2+);bis(2-(6-methylheptylsulfanyl)acetate) (CID 22062378) is dibutyltin(2+);bis(2-(6-methylheptylsulfanyl)acetate).
What is the SMILES notation for dibutyltin(2+);bis(2-(6-methylheptylsulfanyl)acetate)?
The canonical SMILES for dibutyltin(2+);bis(2-(6-methylheptylsulfanyl)acetate) is CC(C)CCCCCSCC(=O)[O-].CC(C)CCCCCSCC(=O)[O-].CCCC[Sn+2]CCCC.
What is the InChIKey of dibutyltin(2+);bis(2-(6-methylheptylsulfanyl)acetate)?
The InChIKey is YSCDKUPSJMMGGT-UHFFFAOYSA-L. The full InChI is InChI=1S/2C10H20O2S.2C4H9.Sn/c2*1-9(2)6-4-3-5-7-13-8-10(11)12;2*1-3-4-2;/h2*9H,3-8H2,1-2H3,(H,11,12);2*1,3-4H2,2H3;/q;;;;+2/p-2.
What are the key properties of dibutyltin(2+);bis(2-(6-methylheptylsulfanyl)acetate)?
dibutyltin(2+);bis(2-(6-methylheptylsulfanyl)acetate) has a molecular weight of 639.60 g/mol, XLogP of 6.50, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyltin(2+);bis(2-(6-methylheptylsulfanyl)acetate) is sourced from PubChem (CID 22062378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).