5-bromo-2-(2-ethylsulfanylethoxy)benzonitrile

C11H12BrNOS — CID 115694765

IUPAC5-bromo-2-(2-ethylsulfanylethoxy)benzonitrile
SMILESCCSCCOc1ccc(Br)cc1C#N
InChIInChI=1S/C11H12BrNOS/c1-2-15-6-5-14-11-4-3-10(12)7-9(11)8-13/h3-4,7H,2,5-6H2,1H3
InChIKeyZSJQKWRWESMGRF-UHFFFAOYSA-N
MW286.19 g/mol
LogP3.45
Rot. Bonds5

About 5-bromo-2-(2-ethylsulfanylethoxy)benzonitrile

5-bromo-2-(2-ethylsulfanylethoxy)benzonitrile (PubChem CID 115694765) has the molecular formula C11H12BrNOS and a molecular weight of 286.19 g/mol. Its IUPAC name is 5-bromo-2-(2-ethylsulfanylethoxy)benzonitrile.

Molecular Properties

Compound Name5-bromo-2-(2-ethylsulfanylethoxy)benzonitrile
PubChem CID115694765
Molecular FormulaC11H12BrNOS
Molecular Weight286.19 g/mol
Exact Mass284.98
IUPAC Name5-bromo-2-(2-ethylsulfanylethoxy)benzonitrile
SMILESCCSCCOc1ccc(Br)cc1C#N
InChIInChI=1S/C11H12BrNOS/c1-2-15-6-5-14-11-4-3-10(12)7-9(11)8-13/h3-4,7H,2,5-6H2,1H3
InChIKeyZSJQKWRWESMGRF-UHFFFAOYSA-N
XLogP3.45
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.19
LogP ≤ 53.45
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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Related Compounds

4-bromo-2-(2-ethylsulfanylethoxy)-1-methylbenzene
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5-bromo-2-pent-4-ynoxybenzonitrile
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5-bromo-2-[2-(3,4-dimethylphenoxy)ethoxy]benzonitrile
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5-bromo-2-[2-(4-fluorophenyl)ethoxy]benzonitrile
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5-bromo-2-prop-2-ynoxybenzonitrile
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5-bromo-2-(2-pyrrolidin-1-ylethoxy)benzonitrile
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2-[2-(2-aminophenyl)ethoxy]-5-bromobenzonitrile
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5-bromo-2-pentan-3-yloxybenzonitrile
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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2-ethylsulfanylethoxy)benzonitrile?
The IUPAC name of 5-bromo-2-(2-ethylsulfanylethoxy)benzonitrile (CID 115694765) is 5-bromo-2-(2-ethylsulfanylethoxy)benzonitrile.
What is the SMILES notation for 5-bromo-2-(2-ethylsulfanylethoxy)benzonitrile?
The canonical SMILES for 5-bromo-2-(2-ethylsulfanylethoxy)benzonitrile is CCSCCOc1ccc(Br)cc1C#N.
What is the InChIKey of 5-bromo-2-(2-ethylsulfanylethoxy)benzonitrile?
The InChIKey is ZSJQKWRWESMGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNOS/c1-2-15-6-5-14-11-4-3-10(12)7-9(11)8-13/h3-4,7H,2,5-6H2,1H3.
What are the key properties of 5-bromo-2-(2-ethylsulfanylethoxy)benzonitrile?
5-bromo-2-(2-ethylsulfanylethoxy)benzonitrile has a molecular weight of 286.19 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2-ethylsulfanylethoxy)benzonitrile is sourced from PubChem (CID 115694765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).