tributyl-[5-(6,6-dimethylheptyl)thiophen-2-yl]stannane

C25H48SSn — CID 176853407

IUPACtributyl-[5-(6,6-dimethylheptyl)thiophen-2-yl]stannane
SMILESCCCC[Sn](CCCC)(CCCC)c1ccc(CCCCCC(C)(C)C)s1
InChIInChI=1S/C13H21S.3C4H9.Sn/c1-13(2,3)10-6-4-5-8-12-9-7-11-14-12;3*1-3-4-2;/h7,9H,4-6,8,10H2,1-3H3;3*1,3-4H2,2H3;
InChIKeyKJBXHJSEARBOKK-UHFFFAOYSA-N
MW499.44 g/mol
LogP8.95
Rot. Bonds15

About tributyl-[5-(6,6-dimethylheptyl)thiophen-2-yl]stannane

tributyl-[5-(6,6-dimethylheptyl)thiophen-2-yl]stannane (PubChem CID 176853407) has the molecular formula C25H48SSn and a molecular weight of 499.44 g/mol. Its IUPAC name is tributyl-[5-(6,6-dimethylheptyl)thiophen-2-yl]stannane.

Molecular Properties

Compound Nametributyl-[5-(6,6-dimethylheptyl)thiophen-2-yl]stannane
PubChem CID176853407
Molecular FormulaC25H48SSn
Molecular Weight499.44 g/mol
Exact Mass500.25
IUPAC Nametributyl-[5-(6,6-dimethylheptyl)thiophen-2-yl]stannane
SMILESCCCC[Sn](CCCC)(CCCC)c1ccc(CCCCCC(C)(C)C)s1
InChIInChI=1S/C13H21S.3C4H9.Sn/c1-13(2,3)10-6-4-5-8-12-9-7-11-14-12;3*1-3-4-2;/h7,9H,4-6,8,10H2,1-3H3;3*1,3-4H2,2H3;
InChIKeyKJBXHJSEARBOKK-UHFFFAOYSA-N
XLogP8.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.44
LogP ≤ 58.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tributyl-[5-(6,6-dimethylheptyl)thiophen-2-yl]stannane?
The IUPAC name of tributyl-[5-(6,6-dimethylheptyl)thiophen-2-yl]stannane (CID 176853407) is tributyl-[5-(6,6-dimethylheptyl)thiophen-2-yl]stannane.
What is the SMILES notation for tributyl-[5-(6,6-dimethylheptyl)thiophen-2-yl]stannane?
The canonical SMILES for tributyl-[5-(6,6-dimethylheptyl)thiophen-2-yl]stannane is CCCC[Sn](CCCC)(CCCC)c1ccc(CCCCCC(C)(C)C)s1.
What is the InChIKey of tributyl-[5-(6,6-dimethylheptyl)thiophen-2-yl]stannane?
The InChIKey is KJBXHJSEARBOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21S.3C4H9.Sn/c1-13(2,3)10-6-4-5-8-12-9-7-11-14-12;3*1-3-4-2;/h7,9H,4-6,8,10H2,1-3H3;3*1,3-4H2,2H3;.
What are the key properties of tributyl-[5-(6,6-dimethylheptyl)thiophen-2-yl]stannane?
tributyl-[5-(6,6-dimethylheptyl)thiophen-2-yl]stannane has a molecular weight of 499.44 g/mol, XLogP of 8.95, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl-[5-(6,6-dimethylheptyl)thiophen-2-yl]stannane is sourced from PubChem (CID 176853407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).