2-[2-(2-bromophenyl)sulfanylethoxy]oxane

C13H17BrO2S — CID 23152638

IUPAC2-[2-(2-bromophenyl)sulfanylethoxy]oxane
SMILESBrc1ccccc1SCCOC1CCCCO1
InChIInChI=1S/C13H17BrO2S/c14-11-5-1-2-6-12(11)17-10-9-16-13-7-3-4-8-15-13/h1-2,5-6,13H,3-4,7-10H2
InChIKeyFJAPLMJNOFAHFX-UHFFFAOYSA-N
MW317.25 g/mol
LogP4.08
Rot. Bonds5

About 2-[2-(2-bromophenyl)sulfanylethoxy]oxane

2-[2-(2-bromophenyl)sulfanylethoxy]oxane (PubChem CID 23152638) has the molecular formula C13H17BrO2S and a molecular weight of 317.25 g/mol. Its IUPAC name is 2-[2-(2-bromophenyl)sulfanylethoxy]oxane.

Molecular Properties

Compound Name2-[2-(2-bromophenyl)sulfanylethoxy]oxane
PubChem CID23152638
Molecular FormulaC13H17BrO2S
Molecular Weight317.25 g/mol
Exact Mass316.01
IUPAC Name2-[2-(2-bromophenyl)sulfanylethoxy]oxane
SMILESBrc1ccccc1SCCOC1CCCCO1
InChIInChI=1S/C13H17BrO2S/c14-11-5-1-2-6-12(11)17-10-9-16-13-7-3-4-8-15-13/h1-2,5-6,13H,3-4,7-10H2
InChIKeyFJAPLMJNOFAHFX-UHFFFAOYSA-N
XLogP4.08
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.25
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-bromophenyl)sulfanylethoxy]oxane?
The IUPAC name of 2-[2-(2-bromophenyl)sulfanylethoxy]oxane (CID 23152638) is 2-[2-(2-bromophenyl)sulfanylethoxy]oxane.
What is the SMILES notation for 2-[2-(2-bromophenyl)sulfanylethoxy]oxane?
The canonical SMILES for 2-[2-(2-bromophenyl)sulfanylethoxy]oxane is Brc1ccccc1SCCOC1CCCCO1.
What is the InChIKey of 2-[2-(2-bromophenyl)sulfanylethoxy]oxane?
The InChIKey is FJAPLMJNOFAHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO2S/c14-11-5-1-2-6-12(11)17-10-9-16-13-7-3-4-8-15-13/h1-2,5-6,13H,3-4,7-10H2.
What are the key properties of 2-[2-(2-bromophenyl)sulfanylethoxy]oxane?
2-[2-(2-bromophenyl)sulfanylethoxy]oxane has a molecular weight of 317.25 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-bromophenyl)sulfanylethoxy]oxane is sourced from PubChem (CID 23152638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).