dibutylbismuthanylium;3-methylsulfanylpropanoate

C12H25BiO2S — CID 88759401

IUPACdibutylbismuthanylium;3-methylsulfanylpropanoate
SMILESCCCC[Bi+]CCCC.CSCCC(=O)[O-]
InChIInChI=1S/C4H8O2S.2C4H9.Bi/c1-7-3-2-4(5)6;2*1-3-4-2;/h2-3H2,1H3,(H,5,6);2*1,3-4H2,2H3;/q;;;+1/p-1
InChIKeyGEZPHBWSWHNYCQ-UHFFFAOYSA-M
MW442.38 g/mol
LogP2.62
Rot. Bonds9

About dibutylbismuthanylium;3-methylsulfanylpropanoate

dibutylbismuthanylium;3-methylsulfanylpropanoate (PubChem CID 88759401) has the molecular formula C12H25BiO2S and a molecular weight of 442.38 g/mol. Its IUPAC name is dibutylbismuthanylium;3-methylsulfanylpropanoate.

Molecular Properties

Compound Namedibutylbismuthanylium;3-methylsulfanylpropanoate
PubChem CID88759401
Molecular FormulaC12H25BiO2S
Molecular Weight442.38 g/mol
Exact Mass442.14
IUPAC Namedibutylbismuthanylium;3-methylsulfanylpropanoate
SMILESCCCC[Bi+]CCCC.CSCCC(=O)[O-]
InChIInChI=1S/C4H8O2S.2C4H9.Bi/c1-7-3-2-4(5)6;2*1-3-4-2;/h2-3H2,1H3,(H,5,6);2*1,3-4H2,2H3;/q;;;+1/p-1
InChIKeyGEZPHBWSWHNYCQ-UHFFFAOYSA-M
XLogP2.62
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.38
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

sodium 14-methylsulfanyltetradecanoate
CID 102013140
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calcium 3-dodecylsulfanylpropanoate
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gold(3+);tris(pentanoate)
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tris(pentanoate);rhodium(3+)
CID 51036063
barium(2+);bis(pentanoate)
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iodanium pentanoate
CID 87769963
azanium tris(pentanoate)
CID 21124108
gallium tris(pentanoate)
CID 173230335
butanoate;bis(rhodium(3+))
CID 173415846
strontium butanoate
CID 19035288
magnesium butanoate
CID 6453218

Frequently Asked Questions

What is the IUPAC name of dibutylbismuthanylium;3-methylsulfanylpropanoate?
The IUPAC name of dibutylbismuthanylium;3-methylsulfanylpropanoate (CID 88759401) is dibutylbismuthanylium;3-methylsulfanylpropanoate.
What is the SMILES notation for dibutylbismuthanylium;3-methylsulfanylpropanoate?
The canonical SMILES for dibutylbismuthanylium;3-methylsulfanylpropanoate is CCCC[Bi+]CCCC.CSCCC(=O)[O-].
What is the InChIKey of dibutylbismuthanylium;3-methylsulfanylpropanoate?
The InChIKey is GEZPHBWSWHNYCQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H8O2S.2C4H9.Bi/c1-7-3-2-4(5)6;2*1-3-4-2;/h2-3H2,1H3,(H,5,6);2*1,3-4H2,2H3;/q;;;+1/p-1.
What are the key properties of dibutylbismuthanylium;3-methylsulfanylpropanoate?
dibutylbismuthanylium;3-methylsulfanylpropanoate has a molecular weight of 442.38 g/mol, XLogP of 2.62, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dibutylbismuthanylium;3-methylsulfanylpropanoate is sourced from PubChem (CID 88759401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).