2-prop-2-enyl-1,4-oxathiane 4,4-dioxide

C7H12O3S — CID 21102830

IUPAC2-prop-2-enyl-1,4-oxathiane 4,4-dioxide
SMILESC=CCC1CS(=O)(=O)CCO1
InChIInChI=1S/C7H12O3S/c1-2-3-7-6-11(8,9)5-4-10-7/h2,7H,1,3-6H2
InChIKeyQUZZWEUEHXBXCJ-UHFFFAOYSA-N
MW176.24 g/mol
LogP0.38
Rot. Bonds2

About 2-prop-2-enyl-1,4-oxathiane 4,4-dioxide

2-prop-2-enyl-1,4-oxathiane 4,4-dioxide (PubChem CID 21102830) has the molecular formula C7H12O3S and a molecular weight of 176.24 g/mol. Its IUPAC name is 2-prop-2-enyl-1,4-oxathiane 4,4-dioxide.

Molecular Properties

Compound Name2-prop-2-enyl-1,4-oxathiane 4,4-dioxide
PubChem CID21102830
Molecular FormulaC7H12O3S
Molecular Weight176.24 g/mol
Exact Mass176.05
IUPAC Name2-prop-2-enyl-1,4-oxathiane 4,4-dioxide
SMILESC=CCC1CS(=O)(=O)CCO1
InChIInChI=1S/C7H12O3S/c1-2-3-7-6-11(8,9)5-4-10-7/h2,7H,1,3-6H2
InChIKeyQUZZWEUEHXBXCJ-UHFFFAOYSA-N
XLogP0.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enyl-1,4-oxathiane 4,4-dioxide?
The IUPAC name of 2-prop-2-enyl-1,4-oxathiane 4,4-dioxide (CID 21102830) is 2-prop-2-enyl-1,4-oxathiane 4,4-dioxide.
What is the SMILES notation for 2-prop-2-enyl-1,4-oxathiane 4,4-dioxide?
The canonical SMILES for 2-prop-2-enyl-1,4-oxathiane 4,4-dioxide is C=CCC1CS(=O)(=O)CCO1.
What is the InChIKey of 2-prop-2-enyl-1,4-oxathiane 4,4-dioxide?
The InChIKey is QUZZWEUEHXBXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3S/c1-2-3-7-6-11(8,9)5-4-10-7/h2,7H,1,3-6H2.
What are the key properties of 2-prop-2-enyl-1,4-oxathiane 4,4-dioxide?
2-prop-2-enyl-1,4-oxathiane 4,4-dioxide has a molecular weight of 176.24 g/mol, XLogP of 0.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enyl-1,4-oxathiane 4,4-dioxide is sourced from PubChem (CID 21102830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).