S-benzyl 2-[tert-butyl(dimethyl)silyl]oxynon-4-enethioate

C22H36O2SSi — CID 154455051

IUPACS-benzyl 2-[tert-butyl(dimethyl)silyl]oxynon-4-enethioate
SMILESCCCCC=CCC(O[Si](C)(C)C(C)(C)C)C(=O)SCc1ccccc1
InChIInChI=1S/C22H36O2SSi/c1-7-8-9-10-14-17-20(24-26(5,6)22(2,3)4)21(23)25-18-19-15-12-11-13-16-19/h10-16,20H,7-9,17-18H2,1-6H3
InChIKeyGPJBCWKEYSBSHP-UHFFFAOYSA-N
MW392.68 g/mol
LogP6.97
Rot. Bonds10

About S-benzyl 2-[tert-butyl(dimethyl)silyl]oxynon-4-enethioate

S-benzyl 2-[tert-butyl(dimethyl)silyl]oxynon-4-enethioate (PubChem CID 154455051) has the molecular formula C22H36O2SSi and a molecular weight of 392.68 g/mol. Its IUPAC name is S-benzyl 2-[tert-butyl(dimethyl)silyl]oxynon-4-enethioate.

Molecular Properties

Compound NameS-benzyl 2-[tert-butyl(dimethyl)silyl]oxynon-4-enethioate
PubChem CID154455051
Molecular FormulaC22H36O2SSi
Molecular Weight392.68 g/mol
Exact Mass392.22
IUPAC NameS-benzyl 2-[tert-butyl(dimethyl)silyl]oxynon-4-enethioate
SMILESCCCCC=CCC(O[Si](C)(C)C(C)(C)C)C(=O)SCc1ccccc1
InChIInChI=1S/C22H36O2SSi/c1-7-8-9-10-14-17-20(24-26(5,6)22(2,3)4)21(23)25-18-19-15-12-11-13-16-19/h10-16,20H,7-9,17-18H2,1-6H3
InChIKeyGPJBCWKEYSBSHP-UHFFFAOYSA-N
XLogP6.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.68
LogP ≤ 56.97
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

3-Benzylsulfanylpropyl(triethoxy)silane
CID 59305910
S-ethyl (E,2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-phenylpent-4-enethioate
CID 10883077
S-ethyl (E,2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-phenylpent-4-enethioate
CID 134931190
S-ethyl (E,3R)-3-[dimethyl(phenyl)silyl]-5-phenylpent-4-enethioate
CID 154716144
2,2-Dimethyl-3-[phenyl(trimethylsilyl)methyl]sulfanylpropanal
CID 11822038
3-[(4-Ethenylphenyl)methylsulfanyl]propyl-diethoxy-methylsilane
CID 21091311
trans-(3R,4R)-3-benzylsulfanyl-4-[tert-butyl(dimethyl)silyl]oxycyclopentan-1-one
CID 58752457
Triethoxy-[3-(1-phenylethylsulfanyl)propyl]silane
CID 59305880
3-Benzylsulfanylpropyl-dimethoxy-prop-2-enoxysilane
CID 67021730
S-[2-[3-(2-butanoylsulfanylethyl)-5-(2-triethoxysilylethyl)phenyl]ethyl] butanethioate
CID 87129318
2-[Tert-butyl(dimethyl)silyl]oxybutanal;toluene
CID 87761796
3-Benzylsulfanylpropyl-diethoxy-methylsilane
CID 89576302

Frequently Asked Questions

What is the IUPAC name of S-benzyl 2-[tert-butyl(dimethyl)silyl]oxynon-4-enethioate?
The IUPAC name of S-benzyl 2-[tert-butyl(dimethyl)silyl]oxynon-4-enethioate (CID 154455051) is S-benzyl 2-[tert-butyl(dimethyl)silyl]oxynon-4-enethioate.
What is the SMILES notation for S-benzyl 2-[tert-butyl(dimethyl)silyl]oxynon-4-enethioate?
The canonical SMILES for S-benzyl 2-[tert-butyl(dimethyl)silyl]oxynon-4-enethioate is CCCCC=CCC(O[Si](C)(C)C(C)(C)C)C(=O)SCc1ccccc1.
What is the InChIKey of S-benzyl 2-[tert-butyl(dimethyl)silyl]oxynon-4-enethioate?
The InChIKey is GPJBCWKEYSBSHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O2SSi/c1-7-8-9-10-14-17-20(24-26(5,6)22(2,3)4)21(23)25-18-19-15-12-11-13-16-19/h10-16,20H,7-9,17-18H2,1-6H3.
What are the key properties of S-benzyl 2-[tert-butyl(dimethyl)silyl]oxynon-4-enethioate?
S-benzyl 2-[tert-butyl(dimethyl)silyl]oxynon-4-enethioate has a molecular weight of 392.68 g/mol, XLogP of 6.97, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-benzyl 2-[tert-butyl(dimethyl)silyl]oxynon-4-enethioate is sourced from PubChem (CID 154455051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).