tributyl-[2-[3-(1-chloroethyl)phenyl]ethyl]silane

C22H39ClSi — CID 152501553

IUPACtributyl-[2-[3-(1-chloroethyl)phenyl]ethyl]silane
SMILESCCCC[Si](CCCC)(CCCC)CCc1cccc(C(C)Cl)c1
InChIInChI=1S/C22H39ClSi/c1-5-8-15-24(16-9-6-2,17-10-7-3)18-14-21-12-11-13-22(19-21)20(4)23/h11-13,19-20H,5-10,14-18H2,1-4H3
InChIKeyYDOOHJVLLQSYAM-UHFFFAOYSA-N
MW367.09 g/mol
LogP8.38
Rot. Bonds13

About tributyl-[2-[3-(1-chloroethyl)phenyl]ethyl]silane

tributyl-[2-[3-(1-chloroethyl)phenyl]ethyl]silane (PubChem CID 152501553) has the molecular formula C22H39ClSi and a molecular weight of 367.09 g/mol. Its IUPAC name is tributyl-[2-[3-(1-chloroethyl)phenyl]ethyl]silane.

Molecular Properties

Compound Nametributyl-[2-[3-(1-chloroethyl)phenyl]ethyl]silane
PubChem CID152501553
Molecular FormulaC22H39ClSi
Molecular Weight367.09 g/mol
Exact Mass366.25
IUPAC Nametributyl-[2-[3-(1-chloroethyl)phenyl]ethyl]silane
SMILESCCCC[Si](CCCC)(CCCC)CCc1cccc(C(C)Cl)c1
InChIInChI=1S/C22H39ClSi/c1-5-8-15-24(16-9-6-2,17-10-7-3)18-14-21-12-11-13-22(19-21)20(4)23/h11-13,19-20H,5-10,14-18H2,1-4H3
InChIKeyYDOOHJVLLQSYAM-UHFFFAOYSA-N
XLogP8.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.09
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tributyl-[2-[3-(1-chloroethyl)phenyl]ethyl]silane?
The IUPAC name of tributyl-[2-[3-(1-chloroethyl)phenyl]ethyl]silane (CID 152501553) is tributyl-[2-[3-(1-chloroethyl)phenyl]ethyl]silane.
What is the SMILES notation for tributyl-[2-[3-(1-chloroethyl)phenyl]ethyl]silane?
The canonical SMILES for tributyl-[2-[3-(1-chloroethyl)phenyl]ethyl]silane is CCCC[Si](CCCC)(CCCC)CCc1cccc(C(C)Cl)c1.
What is the InChIKey of tributyl-[2-[3-(1-chloroethyl)phenyl]ethyl]silane?
The InChIKey is YDOOHJVLLQSYAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39ClSi/c1-5-8-15-24(16-9-6-2,17-10-7-3)18-14-21-12-11-13-22(19-21)20(4)23/h11-13,19-20H,5-10,14-18H2,1-4H3.
What are the key properties of tributyl-[2-[3-(1-chloroethyl)phenyl]ethyl]silane?
tributyl-[2-[3-(1-chloroethyl)phenyl]ethyl]silane has a molecular weight of 367.09 g/mol, XLogP of 8.38, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl-[2-[3-(1-chloroethyl)phenyl]ethyl]silane is sourced from PubChem (CID 152501553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).