S-ethyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylbutanethioate

C13H28O2SSi — CID 10850104

IUPACS-ethyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylbutanethioate
SMILESCCSC(=O)[C@@H](C)[C@@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C13H28O2SSi/c1-9-16-12(14)10(2)11(3)15-17(7,8)13(4,5)6/h10-11H,9H2,1-8H3/t10-,11+/m0/s1
InChIKeyNKZIXFQLYCPALY-WDEREUQCSA-N
MW276.52 g/mol
LogP4.31
Rot. Bonds5

About S-ethyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylbutanethioate

S-ethyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylbutanethioate (PubChem CID 10850104) has the molecular formula C13H28O2SSi and a molecular weight of 276.52 g/mol. Its IUPAC name is S-ethyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylbutanethioate.

Molecular Properties

Compound NameS-ethyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylbutanethioate
PubChem CID10850104
Molecular FormulaC13H28O2SSi
Molecular Weight276.52 g/mol
Exact Mass276.16
IUPAC NameS-ethyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylbutanethioate
SMILESCCSC(=O)[C@@H](C)[C@@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C13H28O2SSi/c1-9-16-12(14)10(2)11(3)15-17(7,8)13(4,5)6/h10-11H,9H2,1-8H3/t10-,11+/m0/s1
InChIKeyNKZIXFQLYCPALY-WDEREUQCSA-N
XLogP4.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.52
LogP ≤ 54.31
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 (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylbutanethioate?
The IUPAC name of S-ethyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylbutanethioate (CID 10850104) is S-ethyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylbutanethioate.
What is the SMILES notation for S-ethyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylbutanethioate?
The canonical SMILES for S-ethyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylbutanethioate is CCSC(=O)[C@@H](C)[C@@H](C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of S-ethyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylbutanethioate?
The InChIKey is NKZIXFQLYCPALY-WDEREUQCSA-N. The full InChI is InChI=1S/C13H28O2SSi/c1-9-16-12(14)10(2)11(3)15-17(7,8)13(4,5)6/h10-11H,9H2,1-8H3/t10-,11+/m0/s1.
What are the key properties of S-ethyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylbutanethioate?
S-ethyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylbutanethioate has a molecular weight of 276.52 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylbutanethioate is sourced from PubChem (CID 10850104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).