tris(2-cyclohexylsulfanylpropanoate);methyltin(3+)

C28H48O6S3Sn — CID 157157777

IUPACtris(2-cyclohexylsulfanylpropanoate);methyltin(3+)
SMILESCC(SC1CCCCC1)C(=O)[O-].CC(SC1CCCCC1)C(=O)[O-].CC(SC1CCCCC1)C(=O)[O-].C[Sn+3]
InChIInChI=1S/3C9H16O2S.CH3.Sn/c3*1-7(9(10)11)12-8-5-3-2-4-6-8;;/h3*7-8H,2-6H2,1H3,(H,10,11);1H3;/q;;;;+3/p-3
InChIKeyAMAAODWTKBAEOT-UHFFFAOYSA-K
MW695.60 g/mol
LogP3.78
Rot. Bonds9

About tris(2-cyclohexylsulfanylpropanoate);methyltin(3+)

tris(2-cyclohexylsulfanylpropanoate);methyltin(3+) (PubChem CID 157157777) has the molecular formula C28H48O6S3Sn and a molecular weight of 695.60 g/mol. Its IUPAC name is tris(2-cyclohexylsulfanylpropanoate);methyltin(3+).

Molecular Properties

Compound Nametris(2-cyclohexylsulfanylpropanoate);methyltin(3+)
PubChem CID157157777
Molecular FormulaC28H48O6S3Sn
Molecular Weight695.60 g/mol
Exact Mass696.16
IUPAC Nametris(2-cyclohexylsulfanylpropanoate);methyltin(3+)
SMILESCC(SC1CCCCC1)C(=O)[O-].CC(SC1CCCCC1)C(=O)[O-].CC(SC1CCCCC1)C(=O)[O-].C[Sn+3]
InChIInChI=1S/3C9H16O2S.CH3.Sn/c3*1-7(9(10)11)12-8-5-3-2-4-6-8;;/h3*7-8H,2-6H2,1H3,(H,10,11);1H3;/q;;;;+3/p-3
InChIKeyAMAAODWTKBAEOT-UHFFFAOYSA-K
XLogP3.78
TPSA120.39 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500695.60
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tris(2-cyclohexylsulfanylpropanoate);methyltin(3+)?
The IUPAC name of tris(2-cyclohexylsulfanylpropanoate);methyltin(3+) (CID 157157777) is tris(2-cyclohexylsulfanylpropanoate);methyltin(3+).
What is the SMILES notation for tris(2-cyclohexylsulfanylpropanoate);methyltin(3+)?
The canonical SMILES for tris(2-cyclohexylsulfanylpropanoate);methyltin(3+) is CC(SC1CCCCC1)C(=O)[O-].CC(SC1CCCCC1)C(=O)[O-].CC(SC1CCCCC1)C(=O)[O-].C[Sn+3].
What is the InChIKey of tris(2-cyclohexylsulfanylpropanoate);methyltin(3+)?
The InChIKey is AMAAODWTKBAEOT-UHFFFAOYSA-K. The full InChI is InChI=1S/3C9H16O2S.CH3.Sn/c3*1-7(9(10)11)12-8-5-3-2-4-6-8;;/h3*7-8H,2-6H2,1H3,(H,10,11);1H3;/q;;;;+3/p-3.
What are the key properties of tris(2-cyclohexylsulfanylpropanoate);methyltin(3+)?
tris(2-cyclohexylsulfanylpropanoate);methyltin(3+) has a molecular weight of 695.60 g/mol, XLogP of 3.78, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-cyclohexylsulfanylpropanoate);methyltin(3+) is sourced from PubChem (CID 157157777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).