S-tert-butyl (3S)-3-trimethylsilyloxyundecanethioate

C18H38O2SSi — CID 14970793

IUPACS-tert-butyl (3S)-3-trimethylsilyloxyundecanethioate
SMILESCCCCCCCC[C@@H](CC(=O)SC(C)(C)C)O[Si](C)(C)C
InChIInChI=1S/C18H38O2SSi/c1-8-9-10-11-12-13-14-16(20-22(5,6)7)15-17(19)21-18(2,3)4/h16H,8-15H2,1-7H3/t16-/m0/s1
InChIKeyRFXPAJKDKGPQHE-INIZCTEOSA-N
MW346.65 g/mol
LogP6.41
Rot. Bonds11

About S-tert-butyl (3S)-3-trimethylsilyloxyundecanethioate

S-tert-butyl (3S)-3-trimethylsilyloxyundecanethioate (PubChem CID 14970793) has the molecular formula C18H38O2SSi and a molecular weight of 346.65 g/mol. Its IUPAC name is S-tert-butyl (3S)-3-trimethylsilyloxyundecanethioate.

Molecular Properties

Compound NameS-tert-butyl (3S)-3-trimethylsilyloxyundecanethioate
PubChem CID14970793
Molecular FormulaC18H38O2SSi
Molecular Weight346.65 g/mol
Exact Mass346.24
IUPAC NameS-tert-butyl (3S)-3-trimethylsilyloxyundecanethioate
SMILESCCCCCCCC[C@@H](CC(=O)SC(C)(C)C)O[Si](C)(C)C
InChIInChI=1S/C18H38O2SSi/c1-8-9-10-11-12-13-14-16(20-22(5,6)7)15-17(19)21-18(2,3)4/h16H,8-15H2,1-7H3/t16-/m0/s1
InChIKeyRFXPAJKDKGPQHE-INIZCTEOSA-N
XLogP6.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.65
LogP ≤ 56.41
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-tert-butyl (3S)-3-trimethylsilyloxyundecanethioate?
The IUPAC name of S-tert-butyl (3S)-3-trimethylsilyloxyundecanethioate (CID 14970793) is S-tert-butyl (3S)-3-trimethylsilyloxyundecanethioate.
What is the SMILES notation for S-tert-butyl (3S)-3-trimethylsilyloxyundecanethioate?
The canonical SMILES for S-tert-butyl (3S)-3-trimethylsilyloxyundecanethioate is CCCCCCCC[C@@H](CC(=O)SC(C)(C)C)O[Si](C)(C)C.
What is the InChIKey of S-tert-butyl (3S)-3-trimethylsilyloxyundecanethioate?
The InChIKey is RFXPAJKDKGPQHE-INIZCTEOSA-N. The full InChI is InChI=1S/C18H38O2SSi/c1-8-9-10-11-12-13-14-16(20-22(5,6)7)15-17(19)21-18(2,3)4/h16H,8-15H2,1-7H3/t16-/m0/s1.
What are the key properties of S-tert-butyl (3S)-3-trimethylsilyloxyundecanethioate?
S-tert-butyl (3S)-3-trimethylsilyloxyundecanethioate has a molecular weight of 346.65 g/mol, XLogP of 6.41, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-tert-butyl (3S)-3-trimethylsilyloxyundecanethioate is sourced from PubChem (CID 14970793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).