4-[1-(2-bromophenyl)-2-(5-methyl-2,3-dihydrothiophen-1-ium-1-yl)ethoxy]oxane

C18H24BrO2S+ — CID 172821042

IUPAC4-[1-(2-bromophenyl)-2-(5-methyl-2,3-dihydrothiophen-1-ium-1-yl)ethoxy]oxane
SMILESCC1=CCC[S+]1CC(OC1CCOCC1)c1ccccc1Br
InChIInChI=1S/C18H24BrO2S/c1-14-5-4-12-22(14)13-18(16-6-2-3-7-17(16)19)21-15-8-10-20-11-9-15/h2-3,5-7,15,18H,4,8-13H2,1H3/q+1
InChIKeyUFNRAIQQFPQUBY-UHFFFAOYSA-N
MW384.36 g/mol
LogP4.61
Rot. Bonds5

About 4-[1-(2-bromophenyl)-2-(5-methyl-2,3-dihydrothiophen-1-ium-1-yl)ethoxy]oxane

4-[1-(2-bromophenyl)-2-(5-methyl-2,3-dihydrothiophen-1-ium-1-yl)ethoxy]oxane (PubChem CID 172821042) has the molecular formula C18H24BrO2S+ and a molecular weight of 384.36 g/mol. Its IUPAC name is 4-[1-(2-bromophenyl)-2-(5-methyl-2,3-dihydrothiophen-1-ium-1-yl)ethoxy]oxane.

Molecular Properties

Compound Name4-[1-(2-bromophenyl)-2-(5-methyl-2,3-dihydrothiophen-1-ium-1-yl)ethoxy]oxane
PubChem CID172821042
Molecular FormulaC18H24BrO2S+
Molecular Weight384.36 g/mol
Exact Mass383.07
IUPAC Name4-[1-(2-bromophenyl)-2-(5-methyl-2,3-dihydrothiophen-1-ium-1-yl)ethoxy]oxane
SMILESCC1=CCC[S+]1CC(OC1CCOCC1)c1ccccc1Br
InChIInChI=1S/C18H24BrO2S/c1-14-5-4-12-22(14)13-18(16-6-2-3-7-17(16)19)21-15-8-10-20-11-9-15/h2-3,5-7,15,18H,4,8-13H2,1H3/q+1
InChIKeyUFNRAIQQFPQUBY-UHFFFAOYSA-N
XLogP4.61
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.36
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-bromophenyl)-2-(5-methyl-2,3-dihydrothiophen-1-ium-1-yl)ethoxy]oxane?
The IUPAC name of 4-[1-(2-bromophenyl)-2-(5-methyl-2,3-dihydrothiophen-1-ium-1-yl)ethoxy]oxane (CID 172821042) is 4-[1-(2-bromophenyl)-2-(5-methyl-2,3-dihydrothiophen-1-ium-1-yl)ethoxy]oxane.
What is the SMILES notation for 4-[1-(2-bromophenyl)-2-(5-methyl-2,3-dihydrothiophen-1-ium-1-yl)ethoxy]oxane?
The canonical SMILES for 4-[1-(2-bromophenyl)-2-(5-methyl-2,3-dihydrothiophen-1-ium-1-yl)ethoxy]oxane is CC1=CCC[S+]1CC(OC1CCOCC1)c1ccccc1Br.
What is the InChIKey of 4-[1-(2-bromophenyl)-2-(5-methyl-2,3-dihydrothiophen-1-ium-1-yl)ethoxy]oxane?
The InChIKey is UFNRAIQQFPQUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrO2S/c1-14-5-4-12-22(14)13-18(16-6-2-3-7-17(16)19)21-15-8-10-20-11-9-15/h2-3,5-7,15,18H,4,8-13H2,1H3/q+1.
What are the key properties of 4-[1-(2-bromophenyl)-2-(5-methyl-2,3-dihydrothiophen-1-ium-1-yl)ethoxy]oxane?
4-[1-(2-bromophenyl)-2-(5-methyl-2,3-dihydrothiophen-1-ium-1-yl)ethoxy]oxane has a molecular weight of 384.36 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-bromophenyl)-2-(5-methyl-2,3-dihydrothiophen-1-ium-1-yl)ethoxy]oxane is sourced from PubChem (CID 172821042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).