S-ethyl (2S,3R)-2-methyl-3-trimethylsilyloxydecanethioate

C16H34O2SSi — CID 11726914

IUPACS-ethyl (2S,3R)-2-methyl-3-trimethylsilyloxydecanethioate
SMILESCCCCCCC[C@@H](O[Si](C)(C)C)[C@H](C)C(=O)SCC
InChIInChI=1S/C16H34O2SSi/c1-7-9-10-11-12-13-15(18-20(4,5)6)14(3)16(17)19-8-2/h14-15H,7-13H2,1-6H3/t14-,15+/m0/s1
InChIKeyBUQSGYKWCNETNF-LSDHHAIUSA-N
MW318.60 g/mol
LogP5.48
Rot. Bonds11

About S-ethyl (2S,3R)-2-methyl-3-trimethylsilyloxydecanethioate

S-ethyl (2S,3R)-2-methyl-3-trimethylsilyloxydecanethioate (PubChem CID 11726914) has the molecular formula C16H34O2SSi and a molecular weight of 318.60 g/mol. Its IUPAC name is S-ethyl (2S,3R)-2-methyl-3-trimethylsilyloxydecanethioate.

Molecular Properties

Compound NameS-ethyl (2S,3R)-2-methyl-3-trimethylsilyloxydecanethioate
PubChem CID11726914
Molecular FormulaC16H34O2SSi
Molecular Weight318.60 g/mol
Exact Mass318.20
IUPAC NameS-ethyl (2S,3R)-2-methyl-3-trimethylsilyloxydecanethioate
SMILESCCCCCCC[C@@H](O[Si](C)(C)C)[C@H](C)C(=O)SCC
InChIInChI=1S/C16H34O2SSi/c1-7-9-10-11-12-13-15(18-20(4,5)6)14(3)16(17)19-8-2/h14-15H,7-13H2,1-6H3/t14-,15+/m0/s1
InChIKeyBUQSGYKWCNETNF-LSDHHAIUSA-N
XLogP5.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.60
LogP ≤ 55.48
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-ethyl (2S,3R)-2-methyl-3-trimethylsilyloxydecanethioate?
The IUPAC name of S-ethyl (2S,3R)-2-methyl-3-trimethylsilyloxydecanethioate (CID 11726914) is S-ethyl (2S,3R)-2-methyl-3-trimethylsilyloxydecanethioate.
What is the SMILES notation for S-ethyl (2S,3R)-2-methyl-3-trimethylsilyloxydecanethioate?
The canonical SMILES for S-ethyl (2S,3R)-2-methyl-3-trimethylsilyloxydecanethioate is CCCCCCC[C@@H](O[Si](C)(C)C)[C@H](C)C(=O)SCC.
What is the InChIKey of S-ethyl (2S,3R)-2-methyl-3-trimethylsilyloxydecanethioate?
The InChIKey is BUQSGYKWCNETNF-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H34O2SSi/c1-7-9-10-11-12-13-15(18-20(4,5)6)14(3)16(17)19-8-2/h14-15H,7-13H2,1-6H3/t14-,15+/m0/s1.
What are the key properties of S-ethyl (2S,3R)-2-methyl-3-trimethylsilyloxydecanethioate?
S-ethyl (2S,3R)-2-methyl-3-trimethylsilyloxydecanethioate has a molecular weight of 318.60 g/mol, XLogP of 5.48, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl (2S,3R)-2-methyl-3-trimethylsilyloxydecanethioate is sourced from PubChem (CID 11726914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).