5-bromo-2-(2-methoxyethylsulfanyl)benzonitrile

C10H10BrNOS — CID 114893432

IUPAC5-bromo-2-(2-methoxyethylsulfanyl)benzonitrile
SMILESCOCCSc1ccc(Br)cc1C#N
InChIInChI=1S/C10H10BrNOS/c1-13-4-5-14-10-3-2-9(11)6-8(10)7-12/h2-3,6H,4-5H2,1H3
InChIKeyCWQPMGGTTSFYAU-UHFFFAOYSA-N
MW272.17 g/mol
LogP3.06
Rot. Bonds4

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

5-bromo-2-(2-methoxyethylsulfanyl)benzonitrile (PubChem CID 114893432) has the molecular formula C10H10BrNOS and a molecular weight of 272.17 g/mol. Its IUPAC name is 5-bromo-2-(2-methoxyethylsulfanyl)benzonitrile.

Molecular Properties

Compound Name5-bromo-2-(2-methoxyethylsulfanyl)benzonitrile
PubChem CID114893432
Molecular FormulaC10H10BrNOS
Molecular Weight272.17 g/mol
Exact Mass270.97
IUPAC Name5-bromo-2-(2-methoxyethylsulfanyl)benzonitrile
SMILESCOCCSc1ccc(Br)cc1C#N
InChIInChI=1S/C10H10BrNOS/c1-13-4-5-14-10-3-2-9(11)6-8(10)7-12/h2-3,6H,4-5H2,1H3
InChIKeyCWQPMGGTTSFYAU-UHFFFAOYSA-N
XLogP3.06
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.17
LogP ≤ 53.06
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

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5-bromo-2-(2-methoxyethylsulfanyl)benzenecarboximidamide
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5-bromo-2-(2-ethylsulfanylethoxy)benzonitrile
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2-(2-methoxyethylsulfanyl)-3-methylbenzonitrile
CID 107110812
5-bromo-2-(3-methylbutoxy)benzonitrile
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3-methoxy-4-(2-methoxyethylsulfanyl)aniline
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2-(4-bromo-2-cyanoanilino)-3-methoxypropanoic acid
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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2-methoxyethylsulfanyl)benzonitrile?
The IUPAC name of 5-bromo-2-(2-methoxyethylsulfanyl)benzonitrile (CID 114893432) is 5-bromo-2-(2-methoxyethylsulfanyl)benzonitrile.
What is the SMILES notation for 5-bromo-2-(2-methoxyethylsulfanyl)benzonitrile?
The canonical SMILES for 5-bromo-2-(2-methoxyethylsulfanyl)benzonitrile is COCCSc1ccc(Br)cc1C#N.
What is the InChIKey of 5-bromo-2-(2-methoxyethylsulfanyl)benzonitrile?
The InChIKey is CWQPMGGTTSFYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNOS/c1-13-4-5-14-10-3-2-9(11)6-8(10)7-12/h2-3,6H,4-5H2,1H3.
What are the key properties of 5-bromo-2-(2-methoxyethylsulfanyl)benzonitrile?
5-bromo-2-(2-methoxyethylsulfanyl)benzonitrile has a molecular weight of 272.17 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2-methoxyethylsulfanyl)benzonitrile is sourced from PubChem (CID 114893432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).