2-propyl-1,4-oxathiane 4,4-dioxide

C7H14O3S — CID 21102848

IUPAC2-propyl-1,4-oxathiane 4,4-dioxide
SMILESCCCC1CS(=O)(=O)CCO1
InChIInChI=1S/C7H14O3S/c1-2-3-7-6-11(8,9)5-4-10-7/h7H,2-6H2,1H3
InChIKeyROOUXNWWDJTWPN-UHFFFAOYSA-N
MW178.25 g/mol
LogP0.60
Rot. Bonds2

About 2-propyl-1,4-oxathiane 4,4-dioxide

2-propyl-1,4-oxathiane 4,4-dioxide (PubChem CID 21102848) has the molecular formula C7H14O3S and a molecular weight of 178.25 g/mol. Its IUPAC name is 2-propyl-1,4-oxathiane 4,4-dioxide.

Molecular Properties

Compound Name2-propyl-1,4-oxathiane 4,4-dioxide
PubChem CID21102848
Molecular FormulaC7H14O3S
Molecular Weight178.25 g/mol
Exact Mass178.07
IUPAC Name2-propyl-1,4-oxathiane 4,4-dioxide
SMILESCCCC1CS(=O)(=O)CCO1
InChIInChI=1S/C7H14O3S/c1-2-3-7-6-11(8,9)5-4-10-7/h7H,2-6H2,1H3
InChIKeyROOUXNWWDJTWPN-UHFFFAOYSA-N
XLogP0.60
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.25
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-propyl-1,4-oxathiane 4,4-dioxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-propyl-1,4-oxathiane 4,4-dioxide?
The IUPAC name of 2-propyl-1,4-oxathiane 4,4-dioxide (CID 21102848) is 2-propyl-1,4-oxathiane 4,4-dioxide.
What is the SMILES notation for 2-propyl-1,4-oxathiane 4,4-dioxide?
The canonical SMILES for 2-propyl-1,4-oxathiane 4,4-dioxide is CCCC1CS(=O)(=O)CCO1.
What is the InChIKey of 2-propyl-1,4-oxathiane 4,4-dioxide?
The InChIKey is ROOUXNWWDJTWPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3S/c1-2-3-7-6-11(8,9)5-4-10-7/h7H,2-6H2,1H3.
What are the key properties of 2-propyl-1,4-oxathiane 4,4-dioxide?
2-propyl-1,4-oxathiane 4,4-dioxide has a molecular weight of 178.25 g/mol, XLogP of 0.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propyl-1,4-oxathiane 4,4-dioxide is sourced from PubChem (CID 21102848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).