4-bromo-3-[2-(trifluoromethylsulfanyl)ethyl]oxane

C8H12BrF3OS — CID 106471718

IUPAC4-bromo-3-[2-(trifluoromethylsulfanyl)ethyl]oxane
SMILESFC(F)(F)SCCC1COCCC1Br
InChIInChI=1S/C8H12BrF3OS/c9-7-1-3-13-5-6(7)2-4-14-8(10,11)12/h6-7H,1-5H2
InChIKeyAINXCQLQMZVFAC-UHFFFAOYSA-N
MW293.15 g/mol
LogP3.43
Rot. Bonds3

About 4-bromo-3-[2-(trifluoromethylsulfanyl)ethyl]oxane

4-bromo-3-[2-(trifluoromethylsulfanyl)ethyl]oxane (PubChem CID 106471718) has the molecular formula C8H12BrF3OS and a molecular weight of 293.15 g/mol. Its IUPAC name is 4-bromo-3-[2-(trifluoromethylsulfanyl)ethyl]oxane.

Molecular Properties

Compound Name4-bromo-3-[2-(trifluoromethylsulfanyl)ethyl]oxane
PubChem CID106471718
Molecular FormulaC8H12BrF3OS
Molecular Weight293.15 g/mol
Exact Mass291.97
IUPAC Name4-bromo-3-[2-(trifluoromethylsulfanyl)ethyl]oxane
SMILESFC(F)(F)SCCC1COCCC1Br
InChIInChI=1S/C8H12BrF3OS/c9-7-1-3-13-5-6(7)2-4-14-8(10,11)12/h6-7H,1-5H2
InChIKeyAINXCQLQMZVFAC-UHFFFAOYSA-N
XLogP3.43
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.15
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-3-(2-methylsulfanylethyl)oxane
CID 106471751
4-bromo-3-heptyloxane
CID 106471599
4-bromo-3-[2-(3-methylbutoxy)ethyl]oxane
CID 106471736
4-bromo-3-(cyclohexylmethyl)oxane
CID 106471634
[(3R,4R)-3-bromooxan-4-yl]methanamine
CID 124709001
[4-tert-butyl-2-[2-(trifluoromethylsulfanyl)ethyl]cyclohexyl]methanamine
CID 116628134
4-bromo-3-[2-(4-methoxyphenoxy)ethyl]oxane
CID 106471650
4-bromo-3-[(1-methylcyclopentyl)methyl]oxane
CID 130578415
N-methyl-1-[2-[2-(trifluoromethylsulfanyl)ethyl]cyclohexyl]methanamine
CID 116628166
N,2-dimethyl-3-[2-(trifluoromethylsulfanyl)ethyl]cyclopentan-1-amine
CID 116627267
4-bromo-3-[2-(2-ethoxyphenoxy)ethyl]oxane
CID 106471587
3-[2-(2,2,2-trifluoroethoxy)ethyl]oxan-4-amine
CID 106468961

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[2-(trifluoromethylsulfanyl)ethyl]oxane?
The IUPAC name of 4-bromo-3-[2-(trifluoromethylsulfanyl)ethyl]oxane (CID 106471718) is 4-bromo-3-[2-(trifluoromethylsulfanyl)ethyl]oxane.
What is the SMILES notation for 4-bromo-3-[2-(trifluoromethylsulfanyl)ethyl]oxane?
The canonical SMILES for 4-bromo-3-[2-(trifluoromethylsulfanyl)ethyl]oxane is FC(F)(F)SCCC1COCCC1Br.
What is the InChIKey of 4-bromo-3-[2-(trifluoromethylsulfanyl)ethyl]oxane?
The InChIKey is AINXCQLQMZVFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrF3OS/c9-7-1-3-13-5-6(7)2-4-14-8(10,11)12/h6-7H,1-5H2.
What are the key properties of 4-bromo-3-[2-(trifluoromethylsulfanyl)ethyl]oxane?
4-bromo-3-[2-(trifluoromethylsulfanyl)ethyl]oxane has a molecular weight of 293.15 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[2-(trifluoromethylsulfanyl)ethyl]oxane is sourced from PubChem (CID 106471718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).