tributyl-(3-dibutoxyphosphoryl-5-methylthiophen-2-yl)stannane

C25H49O3PSSn — CID 59155834

IUPACtributyl-(3-dibutoxyphosphoryl-5-methylthiophen-2-yl)stannane
SMILESCCCCOP(=O)(OCCCC)c1cc(C)sc1[Sn](CCCC)(CCCC)CCCC
InChIInChI=1S/C13H22O3PS.3C4H9.Sn/c1-4-6-8-15-17(14,16-9-7-5-2)13-10-12(3)18-11-13;3*1-3-4-2;/h10H,4-9H2,1-3H3;3*1,3-4H2,2H3;
InChIKeyBMDKIZKVKQEVCB-UHFFFAOYSA-N
MW579.42 g/mol
LogP8.56
Rot. Bonds19

About tributyl-(3-dibutoxyphosphoryl-5-methylthiophen-2-yl)stannane

tributyl-(3-dibutoxyphosphoryl-5-methylthiophen-2-yl)stannane (PubChem CID 59155834) has the molecular formula C25H49O3PSSn and a molecular weight of 579.42 g/mol. Its IUPAC name is tributyl-(3-dibutoxyphosphoryl-5-methylthiophen-2-yl)stannane.

Molecular Properties

Compound Nametributyl-(3-dibutoxyphosphoryl-5-methylthiophen-2-yl)stannane
PubChem CID59155834
Molecular FormulaC25H49O3PSSn
Molecular Weight579.42 g/mol
Exact Mass580.22
IUPAC Nametributyl-(3-dibutoxyphosphoryl-5-methylthiophen-2-yl)stannane
SMILESCCCCOP(=O)(OCCCC)c1cc(C)sc1[Sn](CCCC)(CCCC)CCCC
InChIInChI=1S/C13H22O3PS.3C4H9.Sn/c1-4-6-8-15-17(14,16-9-7-5-2)13-10-12(3)18-11-13;3*1-3-4-2;/h10H,4-9H2,1-3H3;3*1,3-4H2,2H3;
InChIKeyBMDKIZKVKQEVCB-UHFFFAOYSA-N
XLogP8.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.42
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tributyl-(3-dibutoxyphosphoryl-5-methylthiophen-2-yl)stannane?
The IUPAC name of tributyl-(3-dibutoxyphosphoryl-5-methylthiophen-2-yl)stannane (CID 59155834) is tributyl-(3-dibutoxyphosphoryl-5-methylthiophen-2-yl)stannane.
What is the SMILES notation for tributyl-(3-dibutoxyphosphoryl-5-methylthiophen-2-yl)stannane?
The canonical SMILES for tributyl-(3-dibutoxyphosphoryl-5-methylthiophen-2-yl)stannane is CCCCOP(=O)(OCCCC)c1cc(C)sc1[Sn](CCCC)(CCCC)CCCC.
What is the InChIKey of tributyl-(3-dibutoxyphosphoryl-5-methylthiophen-2-yl)stannane?
The InChIKey is BMDKIZKVKQEVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3PS.3C4H9.Sn/c1-4-6-8-15-17(14,16-9-7-5-2)13-10-12(3)18-11-13;3*1-3-4-2;/h10H,4-9H2,1-3H3;3*1,3-4H2,2H3;.
What are the key properties of tributyl-(3-dibutoxyphosphoryl-5-methylthiophen-2-yl)stannane?
tributyl-(3-dibutoxyphosphoryl-5-methylthiophen-2-yl)stannane has a molecular weight of 579.42 g/mol, XLogP of 8.56, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl-(3-dibutoxyphosphoryl-5-methylthiophen-2-yl)stannane is sourced from PubChem (CID 59155834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).