3-[(4-bromo-3-fluorophenyl)methoxymethylsulfanyl]-4-methyloxolane

C13H16BrFO2S — CID 177228149

IUPAC3-[(4-bromo-3-fluorophenyl)methoxymethylsulfanyl]-4-methyloxolane
SMILESCC1COCC1SCOCc1ccc(Br)c(F)c1
InChIInChI=1S/C13H16BrFO2S/c1-9-5-16-7-13(9)18-8-17-6-10-2-3-11(14)12(15)4-10/h2-4,9,13H,5-8H2,1H3
InChIKeyKLJCUYASXMZIIX-UHFFFAOYSA-N
MW335.24 g/mol
LogP3.83
Rot. Bonds5

About 3-[(4-bromo-3-fluorophenyl)methoxymethylsulfanyl]-4-methyloxolane

3-[(4-bromo-3-fluorophenyl)methoxymethylsulfanyl]-4-methyloxolane (PubChem CID 177228149) has the molecular formula C13H16BrFO2S and a molecular weight of 335.24 g/mol. Its IUPAC name is 3-[(4-bromo-3-fluorophenyl)methoxymethylsulfanyl]-4-methyloxolane.

Molecular Properties

Compound Name3-[(4-bromo-3-fluorophenyl)methoxymethylsulfanyl]-4-methyloxolane
PubChem CID177228149
Molecular FormulaC13H16BrFO2S
Molecular Weight335.24 g/mol
Exact Mass334.00
IUPAC Name3-[(4-bromo-3-fluorophenyl)methoxymethylsulfanyl]-4-methyloxolane
SMILESCC1COCC1SCOCc1ccc(Br)c(F)c1
InChIInChI=1S/C13H16BrFO2S/c1-9-5-16-7-13(9)18-8-17-6-10-2-3-11(14)12(15)4-10/h2-4,9,13H,5-8H2,1H3
InChIKeyKLJCUYASXMZIIX-UHFFFAOYSA-N
XLogP3.83
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.24
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-3-fluorophenyl)methoxymethylsulfanyl]-4-methyloxolane?
The IUPAC name of 3-[(4-bromo-3-fluorophenyl)methoxymethylsulfanyl]-4-methyloxolane (CID 177228149) is 3-[(4-bromo-3-fluorophenyl)methoxymethylsulfanyl]-4-methyloxolane.
What is the SMILES notation for 3-[(4-bromo-3-fluorophenyl)methoxymethylsulfanyl]-4-methyloxolane?
The canonical SMILES for 3-[(4-bromo-3-fluorophenyl)methoxymethylsulfanyl]-4-methyloxolane is CC1COCC1SCOCc1ccc(Br)c(F)c1.
What is the InChIKey of 3-[(4-bromo-3-fluorophenyl)methoxymethylsulfanyl]-4-methyloxolane?
The InChIKey is KLJCUYASXMZIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFO2S/c1-9-5-16-7-13(9)18-8-17-6-10-2-3-11(14)12(15)4-10/h2-4,9,13H,5-8H2,1H3.
What are the key properties of 3-[(4-bromo-3-fluorophenyl)methoxymethylsulfanyl]-4-methyloxolane?
3-[(4-bromo-3-fluorophenyl)methoxymethylsulfanyl]-4-methyloxolane has a molecular weight of 335.24 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-3-fluorophenyl)methoxymethylsulfanyl]-4-methyloxolane is sourced from PubChem (CID 177228149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).