S-benzyl 3-[tert-butyl(dimethyl)silyl]oxy-2-(2-methylpropyl)pent-4-enethioate

C22H36O2SSi — CID 10905274

IUPACS-benzyl 3-[tert-butyl(dimethyl)silyl]oxy-2-(2-methylpropyl)pent-4-enethioate
SMILESC=CC(O[Si](C)(C)C(C)(C)C)C(CC(C)C)C(=O)SCc1ccccc1
InChIInChI=1S/C22H36O2SSi/c1-9-20(24-26(7,8)22(4,5)6)19(15-17(2)3)21(23)25-16-18-13-11-10-12-14-18/h9-14,17,19-20H,1,15-16H2,2-8H3
InChIKeyFHQZQMDPTBEIID-UHFFFAOYSA-N
MW392.68 g/mol
LogP6.69
Rot. Bonds9

About S-benzyl 3-[tert-butyl(dimethyl)silyl]oxy-2-(2-methylpropyl)pent-4-enethioate

S-benzyl 3-[tert-butyl(dimethyl)silyl]oxy-2-(2-methylpropyl)pent-4-enethioate (PubChem CID 10905274) has the molecular formula C22H36O2SSi and a molecular weight of 392.68 g/mol. Its IUPAC name is S-benzyl 3-[tert-butyl(dimethyl)silyl]oxy-2-(2-methylpropyl)pent-4-enethioate.

Molecular Properties

Compound NameS-benzyl 3-[tert-butyl(dimethyl)silyl]oxy-2-(2-methylpropyl)pent-4-enethioate
PubChem CID10905274
Molecular FormulaC22H36O2SSi
Molecular Weight392.68 g/mol
Exact Mass392.22
IUPAC NameS-benzyl 3-[tert-butyl(dimethyl)silyl]oxy-2-(2-methylpropyl)pent-4-enethioate
SMILESC=CC(O[Si](C)(C)C(C)(C)C)C(CC(C)C)C(=O)SCc1ccccc1
InChIInChI=1S/C22H36O2SSi/c1-9-20(24-26(7,8)22(4,5)6)19(15-17(2)3)21(23)25-16-18-13-11-10-12-14-18/h9-14,17,19-20H,1,15-16H2,2-8H3
InChIKeyFHQZQMDPTBEIID-UHFFFAOYSA-N
XLogP6.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.68
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-benzyl 3-[tert-butyl(dimethyl)silyl]oxy-2-(2-methylpropyl)pent-4-enethioate?
The IUPAC name of S-benzyl 3-[tert-butyl(dimethyl)silyl]oxy-2-(2-methylpropyl)pent-4-enethioate (CID 10905274) is S-benzyl 3-[tert-butyl(dimethyl)silyl]oxy-2-(2-methylpropyl)pent-4-enethioate.
What is the SMILES notation for S-benzyl 3-[tert-butyl(dimethyl)silyl]oxy-2-(2-methylpropyl)pent-4-enethioate?
The canonical SMILES for S-benzyl 3-[tert-butyl(dimethyl)silyl]oxy-2-(2-methylpropyl)pent-4-enethioate is C=CC(O[Si](C)(C)C(C)(C)C)C(CC(C)C)C(=O)SCc1ccccc1.
What is the InChIKey of S-benzyl 3-[tert-butyl(dimethyl)silyl]oxy-2-(2-methylpropyl)pent-4-enethioate?
The InChIKey is FHQZQMDPTBEIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O2SSi/c1-9-20(24-26(7,8)22(4,5)6)19(15-17(2)3)21(23)25-16-18-13-11-10-12-14-18/h9-14,17,19-20H,1,15-16H2,2-8H3.
What are the key properties of S-benzyl 3-[tert-butyl(dimethyl)silyl]oxy-2-(2-methylpropyl)pent-4-enethioate?
S-benzyl 3-[tert-butyl(dimethyl)silyl]oxy-2-(2-methylpropyl)pent-4-enethioate has a molecular weight of 392.68 g/mol, XLogP of 6.69, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-benzyl 3-[tert-butyl(dimethyl)silyl]oxy-2-(2-methylpropyl)pent-4-enethioate is sourced from PubChem (CID 10905274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).