dibutyltin(2+);bis(2-sulfanylpropanoate)

C14H28O4S2Sn — CID 53471901

IUPACdibutyltin(2+);bis(2-sulfanylpropanoate)
SMILESCC(S)C(=O)[O-].CC(S)C(=O)[O-].CCCC[Sn+2]CCCC
InChIInChI=1S/2C4H9.2C3H6O2S.Sn/c2*1-3-4-2;2*1-2(6)3(4)5;/h2*1,3-4H2,2H3;2*2,6H,1H3,(H,4,5);/q;;;;+2/p-2
InChIKeyVVKVIDFEFWYOLN-UHFFFAOYSA-L
MW443.22 g/mol
LogP1.24
Rot. Bonds8

About dibutyltin(2+);bis(2-sulfanylpropanoate)

dibutyltin(2+);bis(2-sulfanylpropanoate) (PubChem CID 53471901) has the molecular formula C14H28O4S2Sn and a molecular weight of 443.22 g/mol. Its IUPAC name is dibutyltin(2+);bis(2-sulfanylpropanoate).

Molecular Properties

Compound Namedibutyltin(2+);bis(2-sulfanylpropanoate)
PubChem CID53471901
Molecular FormulaC14H28O4S2Sn
Molecular Weight443.22 g/mol
Exact Mass444.05
IUPAC Namedibutyltin(2+);bis(2-sulfanylpropanoate)
SMILESCC(S)C(=O)[O-].CC(S)C(=O)[O-].CCCC[Sn+2]CCCC
InChIInChI=1S/2C4H9.2C3H6O2S.Sn/c2*1-3-4-2;2*1-2(6)3(4)5;/h2*1,3-4H2,2H3;2*2,6H,1H3,(H,4,5);/q;;;;+2/p-2
InChIKeyVVKVIDFEFWYOLN-UHFFFAOYSA-L
XLogP1.24
TPSA80.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.22
LogP ≤ 51.24
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

(2R)-2-sulfanylpropanoate
CID 7057984
(Z)-but-2-enedioate;dibutyltin(2+);3,4-dimethylhexane
CID 87234005
2-(1-carboxylatoethylsulfanyl)propanoate;dioctyltin(2+)
CID 21117141
dibutyltin(2+);bis(3-oxobutanoate)
CID 22571283
antimony(3+);tris(2-sulfanylpropanoate)
CID 23452047
methane;2-sulfanylpropanoate
CID 158507448
bis(dibutyltin(2+));bis(dodecanoate);bis(octanoate)
CID 160581451
dibutyltin(2+);bis(2-nonyl-2-(sulfanylmethyl)undecanoate)
CID 87392974
dibutyltin(2+);bis(2-methyl-2-sulfanylhexanoate)
CID 88846994
diethyl(hexyl)stannanylium;2-sulfanylpropanoate
CID 88760346
bis(dibutyltin(2+));tetrakis(dodecanoate);tin(4+)
CID 159339452
dibutyltin(2+);bis(octadecanoate);tin(4+)
CID 159975771

Frequently Asked Questions

What is the IUPAC name of dibutyltin(2+);bis(2-sulfanylpropanoate)?
The IUPAC name of dibutyltin(2+);bis(2-sulfanylpropanoate) (CID 53471901) is dibutyltin(2+);bis(2-sulfanylpropanoate).
What is the SMILES notation for dibutyltin(2+);bis(2-sulfanylpropanoate)?
The canonical SMILES for dibutyltin(2+);bis(2-sulfanylpropanoate) is CC(S)C(=O)[O-].CC(S)C(=O)[O-].CCCC[Sn+2]CCCC.
What is the InChIKey of dibutyltin(2+);bis(2-sulfanylpropanoate)?
The InChIKey is VVKVIDFEFWYOLN-UHFFFAOYSA-L. The full InChI is InChI=1S/2C4H9.2C3H6O2S.Sn/c2*1-3-4-2;2*1-2(6)3(4)5;/h2*1,3-4H2,2H3;2*2,6H,1H3,(H,4,5);/q;;;;+2/p-2.
What are the key properties of dibutyltin(2+);bis(2-sulfanylpropanoate)?
dibutyltin(2+);bis(2-sulfanylpropanoate) has a molecular weight of 443.22 g/mol, XLogP of 1.24, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyltin(2+);bis(2-sulfanylpropanoate) is sourced from PubChem (CID 53471901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).