S-ethyl 3-[tert-butyl(dimethyl)silyl]oxy-5-phenylpentanethioate

C19H32O2SSi — CID 10991797

IUPACS-ethyl 3-[tert-butyl(dimethyl)silyl]oxy-5-phenylpentanethioate
SMILESCCSC(=O)CC(CCc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H32O2SSi/c1-7-22-18(20)15-17(21-23(5,6)19(2,3)4)14-13-16-11-9-8-10-12-16/h8-12,17H,7,13-15H2,1-6H3
InChIKeyJGRMXUIUEDHZMT-UHFFFAOYSA-N
MW352.62 g/mol
LogP5.68
Rot. Bonds8

About S-ethyl 3-[tert-butyl(dimethyl)silyl]oxy-5-phenylpentanethioate

S-ethyl 3-[tert-butyl(dimethyl)silyl]oxy-5-phenylpentanethioate (PubChem CID 10991797) has the molecular formula C19H32O2SSi and a molecular weight of 352.62 g/mol. Its IUPAC name is S-ethyl 3-[tert-butyl(dimethyl)silyl]oxy-5-phenylpentanethioate.

Molecular Properties

Compound NameS-ethyl 3-[tert-butyl(dimethyl)silyl]oxy-5-phenylpentanethioate
PubChem CID10991797
Molecular FormulaC19H32O2SSi
Molecular Weight352.62 g/mol
Exact Mass352.19
IUPAC NameS-ethyl 3-[tert-butyl(dimethyl)silyl]oxy-5-phenylpentanethioate
SMILESCCSC(=O)CC(CCc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H32O2SSi/c1-7-22-18(20)15-17(21-23(5,6)19(2,3)4)14-13-16-11-9-8-10-12-16/h8-12,17H,7,13-15H2,1-6H3
InChIKeyJGRMXUIUEDHZMT-UHFFFAOYSA-N
XLogP5.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.62
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-ethyl 3-[tert-butyl(dimethyl)silyl]oxy-5-phenylpentanethioate?
The IUPAC name of S-ethyl 3-[tert-butyl(dimethyl)silyl]oxy-5-phenylpentanethioate (CID 10991797) is S-ethyl 3-[tert-butyl(dimethyl)silyl]oxy-5-phenylpentanethioate.
What is the SMILES notation for S-ethyl 3-[tert-butyl(dimethyl)silyl]oxy-5-phenylpentanethioate?
The canonical SMILES for S-ethyl 3-[tert-butyl(dimethyl)silyl]oxy-5-phenylpentanethioate is CCSC(=O)CC(CCc1ccccc1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of S-ethyl 3-[tert-butyl(dimethyl)silyl]oxy-5-phenylpentanethioate?
The InChIKey is JGRMXUIUEDHZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O2SSi/c1-7-22-18(20)15-17(21-23(5,6)19(2,3)4)14-13-16-11-9-8-10-12-16/h8-12,17H,7,13-15H2,1-6H3.
What are the key properties of S-ethyl 3-[tert-butyl(dimethyl)silyl]oxy-5-phenylpentanethioate?
S-ethyl 3-[tert-butyl(dimethyl)silyl]oxy-5-phenylpentanethioate has a molecular weight of 352.62 g/mol, XLogP of 5.68, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl 3-[tert-butyl(dimethyl)silyl]oxy-5-phenylpentanethioate is sourced from PubChem (CID 10991797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).