3-(2,2-difluoroethoxy)-4-iodothiolane 1,1-dioxide

C6H9F2IO3S — CID 114774770

IUPAC3-(2,2-difluoroethoxy)-4-iodothiolane 1,1-dioxide
SMILESO=S1(=O)CC(I)C(OCC(F)F)C1
InChIInChI=1S/C6H9F2IO3S/c7-6(8)1-12-5-3-13(10,11)2-4(5)9/h4-6H,1-3H2
InChIKeyBQZYIQWBFWDYAI-UHFFFAOYSA-N
MW326.10 g/mol
LogP0.87
Rot. Bonds3

About 3-(2,2-difluoroethoxy)-4-iodothiolane 1,1-dioxide

3-(2,2-difluoroethoxy)-4-iodothiolane 1,1-dioxide (PubChem CID 114774770) has the molecular formula C6H9F2IO3S and a molecular weight of 326.10 g/mol. Its IUPAC name is 3-(2,2-difluoroethoxy)-4-iodothiolane 1,1-dioxide.

Molecular Properties

Compound Name3-(2,2-difluoroethoxy)-4-iodothiolane 1,1-dioxide
PubChem CID114774770
Molecular FormulaC6H9F2IO3S
Molecular Weight326.10 g/mol
Exact Mass325.93
IUPAC Name3-(2,2-difluoroethoxy)-4-iodothiolane 1,1-dioxide
SMILESO=S1(=O)CC(I)C(OCC(F)F)C1
InChIInChI=1S/C6H9F2IO3S/c7-6(8)1-12-5-3-13(10,11)2-4(5)9/h4-6H,1-3H2
InChIKeyBQZYIQWBFWDYAI-UHFFFAOYSA-N
XLogP0.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.10
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethoxy)-4-iodothiolane 1,1-dioxide?
The IUPAC name of 3-(2,2-difluoroethoxy)-4-iodothiolane 1,1-dioxide (CID 114774770) is 3-(2,2-difluoroethoxy)-4-iodothiolane 1,1-dioxide.
What is the SMILES notation for 3-(2,2-difluoroethoxy)-4-iodothiolane 1,1-dioxide?
The canonical SMILES for 3-(2,2-difluoroethoxy)-4-iodothiolane 1,1-dioxide is O=S1(=O)CC(I)C(OCC(F)F)C1.
What is the InChIKey of 3-(2,2-difluoroethoxy)-4-iodothiolane 1,1-dioxide?
The InChIKey is BQZYIQWBFWDYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F2IO3S/c7-6(8)1-12-5-3-13(10,11)2-4(5)9/h4-6H,1-3H2.
What are the key properties of 3-(2,2-difluoroethoxy)-4-iodothiolane 1,1-dioxide?
3-(2,2-difluoroethoxy)-4-iodothiolane 1,1-dioxide has a molecular weight of 326.10 g/mol, XLogP of 0.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethoxy)-4-iodothiolane 1,1-dioxide is sourced from PubChem (CID 114774770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).