3-iodo-4-(2,2,2-trifluoroethoxy)thiolane 1,1-dioxide

C6H8F3IO3S — CID 114773925

IUPAC3-iodo-4-(2,2,2-trifluoroethoxy)thiolane 1,1-dioxide
SMILESO=S1(=O)CC(I)C(OCC(F)(F)F)C1
InChIInChI=1S/C6H8F3IO3S/c7-6(8,9)3-13-5-2-14(11,12)1-4(5)10/h4-5H,1-3H2
InChIKeyYHVQCLINPFZWJD-UHFFFAOYSA-N
MW344.09 g/mol
LogP1.17
Rot. Bonds2

About 3-iodo-4-(2,2,2-trifluoroethoxy)thiolane 1,1-dioxide

3-iodo-4-(2,2,2-trifluoroethoxy)thiolane 1,1-dioxide (PubChem CID 114773925) has the molecular formula C6H8F3IO3S and a molecular weight of 344.09 g/mol. Its IUPAC name is 3-iodo-4-(2,2,2-trifluoroethoxy)thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-iodo-4-(2,2,2-trifluoroethoxy)thiolane 1,1-dioxide
PubChem CID114773925
Molecular FormulaC6H8F3IO3S
Molecular Weight344.09 g/mol
Exact Mass343.92
IUPAC Name3-iodo-4-(2,2,2-trifluoroethoxy)thiolane 1,1-dioxide
SMILESO=S1(=O)CC(I)C(OCC(F)(F)F)C1
InChIInChI=1S/C6H8F3IO3S/c7-6(8,9)3-13-5-2-14(11,12)1-4(5)10/h4-5H,1-3H2
InChIKeyYHVQCLINPFZWJD-UHFFFAOYSA-N
XLogP1.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.09
LogP ≤ 51.17
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-iodo-4-(2,2,2-trifluoroethoxy)thiolane 1,1-dioxide?
The IUPAC name of 3-iodo-4-(2,2,2-trifluoroethoxy)thiolane 1,1-dioxide (CID 114773925) is 3-iodo-4-(2,2,2-trifluoroethoxy)thiolane 1,1-dioxide.
What is the SMILES notation for 3-iodo-4-(2,2,2-trifluoroethoxy)thiolane 1,1-dioxide?
The canonical SMILES for 3-iodo-4-(2,2,2-trifluoroethoxy)thiolane 1,1-dioxide is O=S1(=O)CC(I)C(OCC(F)(F)F)C1.
What is the InChIKey of 3-iodo-4-(2,2,2-trifluoroethoxy)thiolane 1,1-dioxide?
The InChIKey is YHVQCLINPFZWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3IO3S/c7-6(8,9)3-13-5-2-14(11,12)1-4(5)10/h4-5H,1-3H2.
What are the key properties of 3-iodo-4-(2,2,2-trifluoroethoxy)thiolane 1,1-dioxide?
3-iodo-4-(2,2,2-trifluoroethoxy)thiolane 1,1-dioxide has a molecular weight of 344.09 g/mol, XLogP of 1.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-4-(2,2,2-trifluoroethoxy)thiolane 1,1-dioxide is sourced from PubChem (CID 114773925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).