3-bromo-4-[2-(2,2,2-trifluoroethoxy)ethyl]thiolane

C8H12BrF3OS — CID 83190070

IUPAC3-bromo-4-[2-(2,2,2-trifluoroethoxy)ethyl]thiolane
SMILESFC(F)(F)COCCC1CSCC1Br
InChIInChI=1S/C8H12BrF3OS/c9-7-4-14-3-6(7)1-2-13-5-8(10,11)12/h6-7H,1-5H2
InChIKeyURQVFYURQSYEGA-UHFFFAOYSA-N
MW293.15 g/mol
LogP3.08
Rot. Bonds4

About 3-bromo-4-[2-(2,2,2-trifluoroethoxy)ethyl]thiolane

3-bromo-4-[2-(2,2,2-trifluoroethoxy)ethyl]thiolane (PubChem CID 83190070) has the molecular formula C8H12BrF3OS and a molecular weight of 293.15 g/mol. Its IUPAC name is 3-bromo-4-[2-(2,2,2-trifluoroethoxy)ethyl]thiolane.

Molecular Properties

Compound Name3-bromo-4-[2-(2,2,2-trifluoroethoxy)ethyl]thiolane
PubChem CID83190070
Molecular FormulaC8H12BrF3OS
Molecular Weight293.15 g/mol
Exact Mass291.97
IUPAC Name3-bromo-4-[2-(2,2,2-trifluoroethoxy)ethyl]thiolane
SMILESFC(F)(F)COCCC1CSCC1Br
InChIInChI=1S/C8H12BrF3OS/c9-7-4-14-3-6(7)1-2-13-5-8(10,11)12/h6-7H,1-5H2
InChIKeyURQVFYURQSYEGA-UHFFFAOYSA-N
XLogP3.08
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.15
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[2-(2,2,2-trifluoroethoxy)ethyl]thiolane?
The IUPAC name of 3-bromo-4-[2-(2,2,2-trifluoroethoxy)ethyl]thiolane (CID 83190070) is 3-bromo-4-[2-(2,2,2-trifluoroethoxy)ethyl]thiolane.
What is the SMILES notation for 3-bromo-4-[2-(2,2,2-trifluoroethoxy)ethyl]thiolane?
The canonical SMILES for 3-bromo-4-[2-(2,2,2-trifluoroethoxy)ethyl]thiolane is FC(F)(F)COCCC1CSCC1Br.
What is the InChIKey of 3-bromo-4-[2-(2,2,2-trifluoroethoxy)ethyl]thiolane?
The InChIKey is URQVFYURQSYEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrF3OS/c9-7-4-14-3-6(7)1-2-13-5-8(10,11)12/h6-7H,1-5H2.
What are the key properties of 3-bromo-4-[2-(2,2,2-trifluoroethoxy)ethyl]thiolane?
3-bromo-4-[2-(2,2,2-trifluoroethoxy)ethyl]thiolane has a molecular weight of 293.15 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[2-(2,2,2-trifluoroethoxy)ethyl]thiolane is sourced from PubChem (CID 83190070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).