2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-one

C20H24O3SSi — CID 12016626

IUPAC2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-one
SMILESCC(C)(C)[Si](OCC1OC(=O)CS1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H24O3SSi/c1-20(2,3)25(16-10-6-4-7-11-16,17-12-8-5-9-13-17)22-14-19-23-18(21)15-24-19/h4-13,19H,14-15H2,1-3H3
InChIKeyWBJCIFKMYOZCRM-UHFFFAOYSA-N
MW372.56 g/mol
LogP3.18
Rot. Bonds5

About 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-one

2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-one (PubChem CID 12016626) has the molecular formula C20H24O3SSi and a molecular weight of 372.56 g/mol. Its IUPAC name is 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-one.

Molecular Properties

Compound Name2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-one
PubChem CID12016626
Molecular FormulaC20H24O3SSi
Molecular Weight372.56 g/mol
Exact Mass372.12
IUPAC Name2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-one
SMILESCC(C)(C)[Si](OCC1OC(=O)CS1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H24O3SSi/c1-20(2,3)25(16-10-6-4-7-11-16,17-12-8-5-9-13-17)22-14-19-23-18(21)15-24-19/h4-13,19H,14-15H2,1-3H3
InChIKeyWBJCIFKMYOZCRM-UHFFFAOYSA-N
XLogP3.18
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.56
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-one?
The IUPAC name of 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-one (CID 12016626) is 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-one.
What is the SMILES notation for 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-one?
The canonical SMILES for 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-one is CC(C)(C)[Si](OCC1OC(=O)CS1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-one?
The InChIKey is WBJCIFKMYOZCRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O3SSi/c1-20(2,3)25(16-10-6-4-7-11-16,17-12-8-5-9-13-17)22-14-19-23-18(21)15-24-19/h4-13,19H,14-15H2,1-3H3.
What are the key properties of 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-one?
2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-one has a molecular weight of 372.56 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-one is sourced from PubChem (CID 12016626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).