S-[2,3-bis(trimethylsilyloxy)propyl] dodecanethioate

C21H46O3SSi2 — CID 11102138

IUPACS-[2,3-bis(trimethylsilyloxy)propyl] dodecanethioate
SMILESCCCCCCCCCCCC(=O)SCC(CO[Si](C)(C)C)O[Si](C)(C)C
InChIInChI=1S/C21H46O3SSi2/c1-8-9-10-11-12-13-14-15-16-17-21(22)25-19-20(24-27(5,6)7)18-23-26(2,3)4/h20H,8-19H2,1-7H3
InChIKeyWOGLDPDVFAHEEB-UHFFFAOYSA-N
MW434.84 g/mol
LogP7.24
Rot. Bonds17

About S-[2,3-bis(trimethylsilyloxy)propyl] dodecanethioate

S-[2,3-bis(trimethylsilyloxy)propyl] dodecanethioate (PubChem CID 11102138) has the molecular formula C21H46O3SSi2 and a molecular weight of 434.84 g/mol. Its IUPAC name is S-[2,3-bis(trimethylsilyloxy)propyl] dodecanethioate.

Molecular Properties

Compound NameS-[2,3-bis(trimethylsilyloxy)propyl] dodecanethioate
PubChem CID11102138
Molecular FormulaC21H46O3SSi2
Molecular Weight434.84 g/mol
Exact Mass434.27
IUPAC NameS-[2,3-bis(trimethylsilyloxy)propyl] dodecanethioate
SMILESCCCCCCCCCCCC(=O)SCC(CO[Si](C)(C)C)O[Si](C)(C)C
InChIInChI=1S/C21H46O3SSi2/c1-8-9-10-11-12-13-14-15-16-17-21(22)25-19-20(24-27(5,6)7)18-23-26(2,3)4/h20H,8-19H2,1-7H3
InChIKeyWOGLDPDVFAHEEB-UHFFFAOYSA-N
XLogP7.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.84
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[2,3-bis(trimethylsilyloxy)propyl] dodecanethioate?
The IUPAC name of S-[2,3-bis(trimethylsilyloxy)propyl] dodecanethioate (CID 11102138) is S-[2,3-bis(trimethylsilyloxy)propyl] dodecanethioate.
What is the SMILES notation for S-[2,3-bis(trimethylsilyloxy)propyl] dodecanethioate?
The canonical SMILES for S-[2,3-bis(trimethylsilyloxy)propyl] dodecanethioate is CCCCCCCCCCCC(=O)SCC(CO[Si](C)(C)C)O[Si](C)(C)C.
What is the InChIKey of S-[2,3-bis(trimethylsilyloxy)propyl] dodecanethioate?
The InChIKey is WOGLDPDVFAHEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H46O3SSi2/c1-8-9-10-11-12-13-14-15-16-17-21(22)25-19-20(24-27(5,6)7)18-23-26(2,3)4/h20H,8-19H2,1-7H3.
What are the key properties of S-[2,3-bis(trimethylsilyloxy)propyl] dodecanethioate?
S-[2,3-bis(trimethylsilyloxy)propyl] dodecanethioate has a molecular weight of 434.84 g/mol, XLogP of 7.24, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2,3-bis(trimethylsilyloxy)propyl] dodecanethioate is sourced from PubChem (CID 11102138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).