3,4,5,5-tetramethyloxathiole 2,2-dioxide

C7H12O3S — CID 89449211

IUPAC3,4,5,5-tetramethyloxathiole 2,2-dioxide
SMILESCC1=C(C)S(=O)(=O)OC1(C)C
InChIInChI=1S/C7H12O3S/c1-5-6(2)11(8,9)10-7(5,3)4/h1-4H3
InChIKeyBWEUSTSAZDLPKS-UHFFFAOYSA-N
MW176.24 g/mol
LogP1.42
Rot. Bonds

About 3,4,5,5-tetramethyloxathiole 2,2-dioxide

3,4,5,5-tetramethyloxathiole 2,2-dioxide (PubChem CID 89449211) has the molecular formula C7H12O3S and a molecular weight of 176.24 g/mol. Its IUPAC name is 3,4,5,5-tetramethyloxathiole 2,2-dioxide.

Molecular Properties

Compound Name3,4,5,5-tetramethyloxathiole 2,2-dioxide
PubChem CID89449211
Molecular FormulaC7H12O3S
Molecular Weight176.24 g/mol
Exact Mass176.05
IUPAC Name3,4,5,5-tetramethyloxathiole 2,2-dioxide
SMILESCC1=C(C)S(=O)(=O)OC1(C)C
InChIInChI=1S/C7H12O3S/c1-5-6(2)11(8,9)10-7(5,3)4/h1-4H3
InChIKeyBWEUSTSAZDLPKS-UHFFFAOYSA-N
XLogP1.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 51.42
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 3,4,5,5-tetramethyloxathiole 2,2-dioxide?
The IUPAC name of 3,4,5,5-tetramethyloxathiole 2,2-dioxide (CID 89449211) is 3,4,5,5-tetramethyloxathiole 2,2-dioxide.
What is the SMILES notation for 3,4,5,5-tetramethyloxathiole 2,2-dioxide?
The canonical SMILES for 3,4,5,5-tetramethyloxathiole 2,2-dioxide is CC1=C(C)S(=O)(=O)OC1(C)C.
What is the InChIKey of 3,4,5,5-tetramethyloxathiole 2,2-dioxide?
The InChIKey is BWEUSTSAZDLPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3S/c1-5-6(2)11(8,9)10-7(5,3)4/h1-4H3.
What are the key properties of 3,4,5,5-tetramethyloxathiole 2,2-dioxide?
3,4,5,5-tetramethyloxathiole 2,2-dioxide has a molecular weight of 176.24 g/mol, XLogP of 1.42, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,5-tetramethyloxathiole 2,2-dioxide is sourced from PubChem (CID 89449211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).