S-ethyl (E,5S)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhex-2-enethioate

C25H34O2SSi — CID 16757213

IUPACS-ethyl (E,5S)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhex-2-enethioate
SMILESCCSC(=O)/C=C/C[C@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C25H34O2SSi/c1-6-28-24(26)19-13-14-21(2)20-27-29(25(3,4)5,22-15-9-7-10-16-22)23-17-11-8-12-18-23/h7-13,15-19,21H,6,14,20H2,1-5H3/b19-13+/t21-/m0/s1
InChIKeyPBLWVQPOQYCDLU-YMFQVDJJSA-N
MW426.70 g/mol
LogP5.43
Rot. Bonds9

About S-ethyl (E,5S)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhex-2-enethioate

S-ethyl (E,5S)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhex-2-enethioate (PubChem CID 16757213) has the molecular formula C25H34O2SSi and a molecular weight of 426.70 g/mol. Its IUPAC name is S-ethyl (E,5S)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhex-2-enethioate.

Molecular Properties

Compound NameS-ethyl (E,5S)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhex-2-enethioate
PubChem CID16757213
Molecular FormulaC25H34O2SSi
Molecular Weight426.70 g/mol
Exact Mass426.20
IUPAC NameS-ethyl (E,5S)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhex-2-enethioate
SMILESCCSC(=O)/C=C/C[C@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C25H34O2SSi/c1-6-28-24(26)19-13-14-21(2)20-27-29(25(3,4)5,22-15-9-7-10-16-22)23-17-11-8-12-18-23/h7-13,15-19,21H,6,14,20H2,1-5H3/b19-13+/t21-/m0/s1
InChIKeyPBLWVQPOQYCDLU-YMFQVDJJSA-N
XLogP5.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.70
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-ethyl (E,5S)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhex-2-enethioate?
The IUPAC name of S-ethyl (E,5S)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhex-2-enethioate (CID 16757213) is S-ethyl (E,5S)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhex-2-enethioate.
What is the SMILES notation for S-ethyl (E,5S)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhex-2-enethioate?
The canonical SMILES for S-ethyl (E,5S)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhex-2-enethioate is CCSC(=O)/C=C/C[C@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of S-ethyl (E,5S)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhex-2-enethioate?
The InChIKey is PBLWVQPOQYCDLU-YMFQVDJJSA-N. The full InChI is InChI=1S/C25H34O2SSi/c1-6-28-24(26)19-13-14-21(2)20-27-29(25(3,4)5,22-15-9-7-10-16-22)23-17-11-8-12-18-23/h7-13,15-19,21H,6,14,20H2,1-5H3/b19-13+/t21-/m0/s1.
What are the key properties of S-ethyl (E,5S)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhex-2-enethioate?
S-ethyl (E,5S)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhex-2-enethioate has a molecular weight of 426.70 g/mol, XLogP of 5.43, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl (E,5S)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhex-2-enethioate is sourced from PubChem (CID 16757213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).