S-phenyl 5-[tert-butyl(diphenyl)silyl]oxypentanethioate

C27H32O2SSi — CID 101374477

IUPACS-phenyl 5-[tert-butyl(diphenyl)silyl]oxypentanethioate
SMILESCC(C)(C)[Si](OCCCCC(=O)Sc1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H32O2SSi/c1-27(2,3)31(24-17-9-5-10-18-24,25-19-11-6-12-20-25)29-22-14-13-21-26(28)30-23-15-7-4-8-16-23/h4-12,15-20H,13-14,21-22H2,1-3H3
InChIKeyUVHNMTVKGGGDGG-UHFFFAOYSA-N
MW448.70 g/mol
LogP6.05
Rot. Bonds9

About S-phenyl 5-[tert-butyl(diphenyl)silyl]oxypentanethioate

S-phenyl 5-[tert-butyl(diphenyl)silyl]oxypentanethioate (PubChem CID 101374477) has the molecular formula C27H32O2SSi and a molecular weight of 448.70 g/mol. Its IUPAC name is S-phenyl 5-[tert-butyl(diphenyl)silyl]oxypentanethioate.

Molecular Properties

Compound NameS-phenyl 5-[tert-butyl(diphenyl)silyl]oxypentanethioate
PubChem CID101374477
Molecular FormulaC27H32O2SSi
Molecular Weight448.70 g/mol
Exact Mass448.19
IUPAC NameS-phenyl 5-[tert-butyl(diphenyl)silyl]oxypentanethioate
SMILESCC(C)(C)[Si](OCCCCC(=O)Sc1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H32O2SSi/c1-27(2,3)31(24-17-9-5-10-18-24,25-19-11-6-12-20-25)29-22-14-13-21-26(28)30-23-15-7-4-8-16-23/h4-12,15-20H,13-14,21-22H2,1-3H3
InChIKeyUVHNMTVKGGGDGG-UHFFFAOYSA-N
XLogP6.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.70
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-phenyl 5-[tert-butyl(diphenyl)silyl]oxypentanethioate?
The IUPAC name of S-phenyl 5-[tert-butyl(diphenyl)silyl]oxypentanethioate (CID 101374477) is S-phenyl 5-[tert-butyl(diphenyl)silyl]oxypentanethioate.
What is the SMILES notation for S-phenyl 5-[tert-butyl(diphenyl)silyl]oxypentanethioate?
The canonical SMILES for S-phenyl 5-[tert-butyl(diphenyl)silyl]oxypentanethioate is CC(C)(C)[Si](OCCCCC(=O)Sc1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of S-phenyl 5-[tert-butyl(diphenyl)silyl]oxypentanethioate?
The InChIKey is UVHNMTVKGGGDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32O2SSi/c1-27(2,3)31(24-17-9-5-10-18-24,25-19-11-6-12-20-25)29-22-14-13-21-26(28)30-23-15-7-4-8-16-23/h4-12,15-20H,13-14,21-22H2,1-3H3.
What are the key properties of S-phenyl 5-[tert-butyl(diphenyl)silyl]oxypentanethioate?
S-phenyl 5-[tert-butyl(diphenyl)silyl]oxypentanethioate has a molecular weight of 448.70 g/mol, XLogP of 6.05, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl 5-[tert-butyl(diphenyl)silyl]oxypentanethioate is sourced from PubChem (CID 101374477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).