3-[1-bromo-3-(2,2,2-trifluoroethoxy)propan-2-yl]thiolane 1,1-dioxide

C9H14BrF3O3S — CID 106706551

IUPAC3-[1-bromo-3-(2,2,2-trifluoroethoxy)propan-2-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(C(CBr)COCC(F)(F)F)C1
InChIInChI=1S/C9H14BrF3O3S/c10-3-8(4-16-6-9(11,12)13)7-1-2-17(14,15)5-7/h7-8H,1-6H2
InChIKeyKLZOWHXJGGVACE-UHFFFAOYSA-N
MW339.17 g/mol
LogP2.01
Rot. Bonds5

About 3-[1-bromo-3-(2,2,2-trifluoroethoxy)propan-2-yl]thiolane 1,1-dioxide

3-[1-bromo-3-(2,2,2-trifluoroethoxy)propan-2-yl]thiolane 1,1-dioxide (PubChem CID 106706551) has the molecular formula C9H14BrF3O3S and a molecular weight of 339.17 g/mol. Its IUPAC name is 3-[1-bromo-3-(2,2,2-trifluoroethoxy)propan-2-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[1-bromo-3-(2,2,2-trifluoroethoxy)propan-2-yl]thiolane 1,1-dioxide
PubChem CID106706551
Molecular FormulaC9H14BrF3O3S
Molecular Weight339.17 g/mol
Exact Mass337.98
IUPAC Name3-[1-bromo-3-(2,2,2-trifluoroethoxy)propan-2-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(C(CBr)COCC(F)(F)F)C1
InChIInChI=1S/C9H14BrF3O3S/c10-3-8(4-16-6-9(11,12)13)7-1-2-17(14,15)5-7/h7-8H,1-6H2
InChIKeyKLZOWHXJGGVACE-UHFFFAOYSA-N
XLogP2.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.17
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-bromo-3-(2,2,2-trifluoroethoxy)propan-2-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[1-bromo-3-(2,2,2-trifluoroethoxy)propan-2-yl]thiolane 1,1-dioxide (CID 106706551) is 3-[1-bromo-3-(2,2,2-trifluoroethoxy)propan-2-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[1-bromo-3-(2,2,2-trifluoroethoxy)propan-2-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[1-bromo-3-(2,2,2-trifluoroethoxy)propan-2-yl]thiolane 1,1-dioxide is O=S1(=O)CCC(C(CBr)COCC(F)(F)F)C1.
What is the InChIKey of 3-[1-bromo-3-(2,2,2-trifluoroethoxy)propan-2-yl]thiolane 1,1-dioxide?
The InChIKey is KLZOWHXJGGVACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrF3O3S/c10-3-8(4-16-6-9(11,12)13)7-1-2-17(14,15)5-7/h7-8H,1-6H2.
What are the key properties of 3-[1-bromo-3-(2,2,2-trifluoroethoxy)propan-2-yl]thiolane 1,1-dioxide?
3-[1-bromo-3-(2,2,2-trifluoroethoxy)propan-2-yl]thiolane 1,1-dioxide has a molecular weight of 339.17 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-bromo-3-(2,2,2-trifluoroethoxy)propan-2-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 106706551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).