4,5-ditert-butyl-1,3-oxathiolan-2-one

C11H20O2S — CID 20744982

IUPAC4,5-ditert-butyl-1,3-oxathiolan-2-one
SMILESCC(C)(C)C1OC(=O)SC1C(C)(C)C
InChIInChI=1S/C11H20O2S/c1-10(2,3)7-8(11(4,5)6)14-9(12)13-7/h7-8H,1-6H3
InChIKeyDFXLCAYIPPUOLA-UHFFFAOYSA-N
MW216.35 g/mol
LogP3.70
Rot. Bonds

About 4,5-ditert-butyl-1,3-oxathiolan-2-one

4,5-ditert-butyl-1,3-oxathiolan-2-one (PubChem CID 20744982) has the molecular formula C11H20O2S and a molecular weight of 216.35 g/mol. Its IUPAC name is 4,5-ditert-butyl-1,3-oxathiolan-2-one.

Molecular Properties

Compound Name4,5-ditert-butyl-1,3-oxathiolan-2-one
PubChem CID20744982
Molecular FormulaC11H20O2S
Molecular Weight216.35 g/mol
Exact Mass216.12
IUPAC Name4,5-ditert-butyl-1,3-oxathiolan-2-one
SMILESCC(C)(C)C1OC(=O)SC1C(C)(C)C
InChIInChI=1S/C11H20O2S/c1-10(2,3)7-8(11(4,5)6)14-9(12)13-7/h7-8H,1-6H3
InChIKeyDFXLCAYIPPUOLA-UHFFFAOYSA-N
XLogP3.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.35
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-ditert-butyl-1,3-oxathiolan-2-one?
The IUPAC name of 4,5-ditert-butyl-1,3-oxathiolan-2-one (CID 20744982) is 4,5-ditert-butyl-1,3-oxathiolan-2-one.
What is the SMILES notation for 4,5-ditert-butyl-1,3-oxathiolan-2-one?
The canonical SMILES for 4,5-ditert-butyl-1,3-oxathiolan-2-one is CC(C)(C)C1OC(=O)SC1C(C)(C)C.
What is the InChIKey of 4,5-ditert-butyl-1,3-oxathiolan-2-one?
The InChIKey is DFXLCAYIPPUOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2S/c1-10(2,3)7-8(11(4,5)6)14-9(12)13-7/h7-8H,1-6H3.
What are the key properties of 4,5-ditert-butyl-1,3-oxathiolan-2-one?
4,5-ditert-butyl-1,3-oxathiolan-2-one has a molecular weight of 216.35 g/mol, XLogP of 3.70, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-ditert-butyl-1,3-oxathiolan-2-one is sourced from PubChem (CID 20744982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).