4-tert-butyloxathiolane 2,2-dioxide

C7H14O3S — CID 86608362

IUPAC4-tert-butyloxathiolane 2,2-dioxide
SMILESCC(C)(C)C1COS(=O)(=O)C1
InChIInChI=1S/C7H14O3S/c1-7(2,3)6-4-10-11(8,9)5-6/h6H,4-5H2,1-3H3
InChIKeyIQZLRPPAGVSIRZ-UHFFFAOYSA-N
MW178.25 g/mol
LogP1.01
Rot. Bonds

About 4-tert-butyloxathiolane 2,2-dioxide

4-tert-butyloxathiolane 2,2-dioxide (PubChem CID 86608362) has the molecular formula C7H14O3S and a molecular weight of 178.25 g/mol. Its IUPAC name is 4-tert-butyloxathiolane 2,2-dioxide.

Molecular Properties

Compound Name4-tert-butyloxathiolane 2,2-dioxide
PubChem CID86608362
Molecular FormulaC7H14O3S
Molecular Weight178.25 g/mol
Exact Mass178.07
IUPAC Name4-tert-butyloxathiolane 2,2-dioxide
SMILESCC(C)(C)C1COS(=O)(=O)C1
InChIInChI=1S/C7H14O3S/c1-7(2,3)6-4-10-11(8,9)5-6/h6H,4-5H2,1-3H3
InChIKeyIQZLRPPAGVSIRZ-UHFFFAOYSA-N
XLogP1.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.25
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyloxathiolane 2,2-dioxide?
The IUPAC name of 4-tert-butyloxathiolane 2,2-dioxide (CID 86608362) is 4-tert-butyloxathiolane 2,2-dioxide.
What is the SMILES notation for 4-tert-butyloxathiolane 2,2-dioxide?
The canonical SMILES for 4-tert-butyloxathiolane 2,2-dioxide is CC(C)(C)C1COS(=O)(=O)C1.
What is the InChIKey of 4-tert-butyloxathiolane 2,2-dioxide?
The InChIKey is IQZLRPPAGVSIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3S/c1-7(2,3)6-4-10-11(8,9)5-6/h6H,4-5H2,1-3H3.
What are the key properties of 4-tert-butyloxathiolane 2,2-dioxide?
4-tert-butyloxathiolane 2,2-dioxide has a molecular weight of 178.25 g/mol, XLogP of 1.01, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyloxathiolane 2,2-dioxide is sourced from PubChem (CID 86608362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).