3-bromo-2-(4-methylsulfonylphenyl)propanenitrile

C10H10BrNO2S — CID 63216422

IUPAC3-bromo-2-(4-methylsulfonylphenyl)propanenitrile
SMILESCS(=O)(=O)c1ccc(C(C#N)CBr)cc1
InChIInChI=1S/C10H10BrNO2S/c1-15(13,14)10-4-2-8(3-5-10)9(6-11)7-12/h2-5,9H,6H2,1H3
InChIKeyQMXHJAGXPYPHOX-UHFFFAOYSA-N
MW288.17 g/mol
LogP2.09
Rot. Bonds3

About 3-bromo-2-(4-methylsulfonylphenyl)propanenitrile

3-bromo-2-(4-methylsulfonylphenyl)propanenitrile (PubChem CID 63216422) has the molecular formula C10H10BrNO2S and a molecular weight of 288.17 g/mol. Its IUPAC name is 3-bromo-2-(4-methylsulfonylphenyl)propanenitrile.

Molecular Properties

Compound Name3-bromo-2-(4-methylsulfonylphenyl)propanenitrile
PubChem CID63216422
Molecular FormulaC10H10BrNO2S
Molecular Weight288.17 g/mol
Exact Mass286.96
IUPAC Name3-bromo-2-(4-methylsulfonylphenyl)propanenitrile
SMILESCS(=O)(=O)c1ccc(C(C#N)CBr)cc1
InChIInChI=1S/C10H10BrNO2S/c1-15(13,14)10-4-2-8(3-5-10)9(6-11)7-12/h2-5,9H,6H2,1H3
InChIKeyQMXHJAGXPYPHOX-UHFFFAOYSA-N
XLogP2.09
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.17
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-2-(4-propylsulfonylphenyl)propanenitrile
CID 63215778
2-bromo-1-(4-methylsulfonylphenyl)ethanol
CID 13337385
2-(4-bromophenyl)butanenitrile;ethane
CID 91449921
ethane;(1S)-1-(4-methylsulfonylphenyl)ethanol
CID 143418064
1-[amino-(4-methylsulfonylphenyl)methyl]cyclopropane-1-carbonitrile
CID 116942985
2-amino-3-(4-methylsulfonylphenyl)sulfanylpropanenitrile
CID 63238056
4-butan-2-yl-N-[1-(4-methylsulfonylphenyl)ethyl]benzenesulfonamide
CID 51249409
(1S)-1-(4-methylsulfonylphenyl)propan-1-amine;hydrochloride
CID 162344090
4-(2-chloro-1-cyanoethyl)benzenesulfonamide
CID 63216081
4-(2-chloro-1-cyanoethyl)-N-ethylbenzenesulfonamide
CID 63216282
2-ethyl-1-(4-methylsulfonylphenyl)butan-1-ol
CID 115821895
1-(3-bromo-2-methylpropyl)sulfonyl-4-methylsulfonylbenzene
CID 64996178

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(4-methylsulfonylphenyl)propanenitrile?
The IUPAC name of 3-bromo-2-(4-methylsulfonylphenyl)propanenitrile (CID 63216422) is 3-bromo-2-(4-methylsulfonylphenyl)propanenitrile.
What is the SMILES notation for 3-bromo-2-(4-methylsulfonylphenyl)propanenitrile?
The canonical SMILES for 3-bromo-2-(4-methylsulfonylphenyl)propanenitrile is CS(=O)(=O)c1ccc(C(C#N)CBr)cc1.
What is the InChIKey of 3-bromo-2-(4-methylsulfonylphenyl)propanenitrile?
The InChIKey is QMXHJAGXPYPHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO2S/c1-15(13,14)10-4-2-8(3-5-10)9(6-11)7-12/h2-5,9H,6H2,1H3.
What are the key properties of 3-bromo-2-(4-methylsulfonylphenyl)propanenitrile?
3-bromo-2-(4-methylsulfonylphenyl)propanenitrile has a molecular weight of 288.17 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(4-methylsulfonylphenyl)propanenitrile is sourced from PubChem (CID 63216422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).