S-[2-[3-(2-butanoylsulfanylethyl)-5-(2-triethoxysilylethyl)phenyl]ethyl] butanethioate

C26H44O5S2Si — CID 87129318

IUPACS-[2-[3-(2-butanoylsulfanylethyl)-5-(2-triethoxysilylethyl)phenyl]ethyl] butanethioate
SMILESCCCC(=O)SCCc1cc(CCSC(=O)CCC)cc(CC[Si](OCC)(OCC)OCC)c1
InChIInChI=1S/C26H44O5S2Si/c1-6-11-25(27)32-16-13-22-19-23(14-17-33-26(28)12-7-2)21-24(20-22)15-18-34(29-8-3,30-9-4)31-10-5/h19-21H,6-18H2,1-5H3
InChIKeyNTPXZTADVRUNJK-UHFFFAOYSA-N
MW528.85 g/mol
LogP6.48
Rot. Bonds19

About S-[2-[3-(2-butanoylsulfanylethyl)-5-(2-triethoxysilylethyl)phenyl]ethyl] butanethioate

S-[2-[3-(2-butanoylsulfanylethyl)-5-(2-triethoxysilylethyl)phenyl]ethyl] butanethioate (PubChem CID 87129318) has the molecular formula C26H44O5S2Si and a molecular weight of 528.85 g/mol. Its IUPAC name is S-[2-[3-(2-butanoylsulfanylethyl)-5-(2-triethoxysilylethyl)phenyl]ethyl] butanethioate.

Molecular Properties

Compound NameS-[2-[3-(2-butanoylsulfanylethyl)-5-(2-triethoxysilylethyl)phenyl]ethyl] butanethioate
PubChem CID87129318
Molecular FormulaC26H44O5S2Si
Molecular Weight528.85 g/mol
Exact Mass528.24
IUPAC NameS-[2-[3-(2-butanoylsulfanylethyl)-5-(2-triethoxysilylethyl)phenyl]ethyl] butanethioate
SMILESCCCC(=O)SCCc1cc(CCSC(=O)CCC)cc(CC[Si](OCC)(OCC)OCC)c1
InChIInChI=1S/C26H44O5S2Si/c1-6-11-25(27)32-16-13-22-19-23(14-17-33-26(28)12-7-2)21-24(20-22)15-18-34(29-8-3,30-9-4)31-10-5/h19-21H,6-18H2,1-5H3
InChIKeyNTPXZTADVRUNJK-UHFFFAOYSA-N
XLogP6.48
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.85
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[2-[3-(2-butanoylsulfanylethyl)-5-(2-triethoxysilylethyl)phenyl]ethyl] butanethioate?
The IUPAC name of S-[2-[3-(2-butanoylsulfanylethyl)-5-(2-triethoxysilylethyl)phenyl]ethyl] butanethioate (CID 87129318) is S-[2-[3-(2-butanoylsulfanylethyl)-5-(2-triethoxysilylethyl)phenyl]ethyl] butanethioate.
What is the SMILES notation for S-[2-[3-(2-butanoylsulfanylethyl)-5-(2-triethoxysilylethyl)phenyl]ethyl] butanethioate?
The canonical SMILES for S-[2-[3-(2-butanoylsulfanylethyl)-5-(2-triethoxysilylethyl)phenyl]ethyl] butanethioate is CCCC(=O)SCCc1cc(CCSC(=O)CCC)cc(CC[Si](OCC)(OCC)OCC)c1.
What is the InChIKey of S-[2-[3-(2-butanoylsulfanylethyl)-5-(2-triethoxysilylethyl)phenyl]ethyl] butanethioate?
The InChIKey is NTPXZTADVRUNJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O5S2Si/c1-6-11-25(27)32-16-13-22-19-23(14-17-33-26(28)12-7-2)21-24(20-22)15-18-34(29-8-3,30-9-4)31-10-5/h19-21H,6-18H2,1-5H3.
What are the key properties of S-[2-[3-(2-butanoylsulfanylethyl)-5-(2-triethoxysilylethyl)phenyl]ethyl] butanethioate?
S-[2-[3-(2-butanoylsulfanylethyl)-5-(2-triethoxysilylethyl)phenyl]ethyl] butanethioate has a molecular weight of 528.85 g/mol, XLogP of 6.48, 19 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[3-(2-butanoylsulfanylethyl)-5-(2-triethoxysilylethyl)phenyl]ethyl] butanethioate is sourced from PubChem (CID 87129318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).