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

C29H52O3SSi — CID 150499895

IUPACS-[3-[[2,4-di(propan-2-yl)phenoxy]-propoxy-propylsilyl]propyl] octanethioate
SMILESCCCCCCCC(=O)SCCC[Si](CCC)(OCCC)Oc1ccc(C(C)C)cc1C(C)C
InChIInChI=1S/C29H52O3SSi/c1-8-11-12-13-14-16-29(30)33-20-15-22-34(21-10-3,31-19-9-2)32-28-18-17-26(24(4)5)23-27(28)25(6)7/h17-18,23-25H,8-16,19-22H2,1-7H3
InChIKeyHXOZHSKCWSSFHI-UHFFFAOYSA-N
MW508.89 g/mol
LogP9.60
Rot. Bonds19

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

S-[3-[[2,4-di(propan-2-yl)phenoxy]-propoxy-propylsilyl]propyl] octanethioate (PubChem CID 150499895) has the molecular formula C29H52O3SSi and a molecular weight of 508.89 g/mol. Its IUPAC name is S-[3-[[2,4-di(propan-2-yl)phenoxy]-propoxy-propylsilyl]propyl] octanethioate.

Molecular Properties

Compound NameS-[3-[[2,4-di(propan-2-yl)phenoxy]-propoxy-propylsilyl]propyl] octanethioate
PubChem CID150499895
Molecular FormulaC29H52O3SSi
Molecular Weight508.89 g/mol
Exact Mass508.34
IUPAC NameS-[3-[[2,4-di(propan-2-yl)phenoxy]-propoxy-propylsilyl]propyl] octanethioate
SMILESCCCCCCCC(=O)SCCC[Si](CCC)(OCCC)Oc1ccc(C(C)C)cc1C(C)C
InChIInChI=1S/C29H52O3SSi/c1-8-11-12-13-14-16-29(30)33-20-15-22-34(21-10-3,31-19-9-2)32-28-18-17-26(24(4)5)23-27(28)25(6)7/h17-18,23-25H,8-16,19-22H2,1-7H3
InChIKeyHXOZHSKCWSSFHI-UHFFFAOYSA-N
XLogP9.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.89
LogP ≤ 59.60
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]-propoxy-propylsilyl]propyl] octanethioate?
The IUPAC name of S-[3-[[2,4-di(propan-2-yl)phenoxy]-propoxy-propylsilyl]propyl] octanethioate (CID 150499895) is S-[3-[[2,4-di(propan-2-yl)phenoxy]-propoxy-propylsilyl]propyl] octanethioate.
What is the SMILES notation for S-[3-[[2,4-di(propan-2-yl)phenoxy]-propoxy-propylsilyl]propyl] octanethioate?
The canonical SMILES for S-[3-[[2,4-di(propan-2-yl)phenoxy]-propoxy-propylsilyl]propyl] octanethioate is CCCCCCCC(=O)SCCC[Si](CCC)(OCCC)Oc1ccc(C(C)C)cc1C(C)C.
What is the InChIKey of S-[3-[[2,4-di(propan-2-yl)phenoxy]-propoxy-propylsilyl]propyl] octanethioate?
The InChIKey is HXOZHSKCWSSFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H52O3SSi/c1-8-11-12-13-14-16-29(30)33-20-15-22-34(21-10-3,31-19-9-2)32-28-18-17-26(24(4)5)23-27(28)25(6)7/h17-18,23-25H,8-16,19-22H2,1-7H3.
What are the key properties of S-[3-[[2,4-di(propan-2-yl)phenoxy]-propoxy-propylsilyl]propyl] octanethioate?
S-[3-[[2,4-di(propan-2-yl)phenoxy]-propoxy-propylsilyl]propyl] octanethioate has a molecular weight of 508.89 g/mol, XLogP of 9.60, 19 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]-propoxy-propylsilyl]propyl] octanethioate is sourced from PubChem (CID 150499895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).