S-[3-[[2,4-di(propan-2-yl)phenoxy]-ethoxy-ethylsilyl]propyl] octanethioate

C27H48O3SSi — CID 150822678

IUPACS-[3-[[2,4-di(propan-2-yl)phenoxy]-ethoxy-ethylsilyl]propyl] octanethioate
SMILESCCCCCCCC(=O)SCCC[Si](CC)(OCC)Oc1ccc(C(C)C)cc1C(C)C
InChIInChI=1S/C27H48O3SSi/c1-8-11-12-13-14-16-27(28)31-19-15-20-32(10-3,29-9-2)30-26-18-17-24(22(4)5)21-25(26)23(6)7/h17-18,21-23H,8-16,19-20H2,1-7H3
InChIKeyKKGRDMPQSCIBIG-UHFFFAOYSA-N
MW480.83 g/mol
LogP8.82
Rot. Bonds17

About S-[3-[[2,4-di(propan-2-yl)phenoxy]-ethoxy-ethylsilyl]propyl] octanethioate

S-[3-[[2,4-di(propan-2-yl)phenoxy]-ethoxy-ethylsilyl]propyl] octanethioate (PubChem CID 150822678) has the molecular formula C27H48O3SSi and a molecular weight of 480.83 g/mol. Its IUPAC name is S-[3-[[2,4-di(propan-2-yl)phenoxy]-ethoxy-ethylsilyl]propyl] octanethioate.

Molecular Properties

Compound NameS-[3-[[2,4-di(propan-2-yl)phenoxy]-ethoxy-ethylsilyl]propyl] octanethioate
PubChem CID150822678
Molecular FormulaC27H48O3SSi
Molecular Weight480.83 g/mol
Exact Mass480.31
IUPAC NameS-[3-[[2,4-di(propan-2-yl)phenoxy]-ethoxy-ethylsilyl]propyl] octanethioate
SMILESCCCCCCCC(=O)SCCC[Si](CC)(OCC)Oc1ccc(C(C)C)cc1C(C)C
InChIInChI=1S/C27H48O3SSi/c1-8-11-12-13-14-16-27(28)31-19-15-20-32(10-3,29-9-2)30-26-18-17-24(22(4)5)21-25(26)23(6)7/h17-18,21-23H,8-16,19-20H2,1-7H3
InChIKeyKKGRDMPQSCIBIG-UHFFFAOYSA-N
XLogP8.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.83
LogP ≤ 58.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-[[2,4-di(propan-2-yl)phenoxy]-ethoxy-ethylsilyl]propyl] octanethioate?
The IUPAC name of S-[3-[[2,4-di(propan-2-yl)phenoxy]-ethoxy-ethylsilyl]propyl] octanethioate (CID 150822678) is S-[3-[[2,4-di(propan-2-yl)phenoxy]-ethoxy-ethylsilyl]propyl] octanethioate.
What is the SMILES notation for S-[3-[[2,4-di(propan-2-yl)phenoxy]-ethoxy-ethylsilyl]propyl] octanethioate?
The canonical SMILES for S-[3-[[2,4-di(propan-2-yl)phenoxy]-ethoxy-ethylsilyl]propyl] octanethioate is CCCCCCCC(=O)SCCC[Si](CC)(OCC)Oc1ccc(C(C)C)cc1C(C)C.
What is the InChIKey of S-[3-[[2,4-di(propan-2-yl)phenoxy]-ethoxy-ethylsilyl]propyl] octanethioate?
The InChIKey is KKGRDMPQSCIBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48O3SSi/c1-8-11-12-13-14-16-27(28)31-19-15-20-32(10-3,29-9-2)30-26-18-17-24(22(4)5)21-25(26)23(6)7/h17-18,21-23H,8-16,19-20H2,1-7H3.
What are the key properties of S-[3-[[2,4-di(propan-2-yl)phenoxy]-ethoxy-ethylsilyl]propyl] octanethioate?
S-[3-[[2,4-di(propan-2-yl)phenoxy]-ethoxy-ethylsilyl]propyl] octanethioate has a molecular weight of 480.83 g/mol, XLogP of 8.82, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-[[2,4-di(propan-2-yl)phenoxy]-ethoxy-ethylsilyl]propyl] octanethioate is sourced from PubChem (CID 150822678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).