5-bromo-2-methylsulfonylbenzonitrile

C8H6BrNO2S — CID 71433172

IUPAC5-bromo-2-methylsulfonylbenzonitrile
SMILESCS(=O)(=O)c1ccc(Br)cc1C#N
InChIInChI=1S/C8H6BrNO2S/c1-13(11,12)8-3-2-7(9)4-6(8)5-10/h2-4H,1H3
InChIKeyJMWPOMUBCLADSB-UHFFFAOYSA-N
MW260.11 g/mol
LogP1.72
Rot. Bonds1

About 5-bromo-2-methylsulfonylbenzonitrile

5-bromo-2-methylsulfonylbenzonitrile (PubChem CID 71433172) has the molecular formula C8H6BrNO2S and a molecular weight of 260.11 g/mol. Its IUPAC name is 5-bromo-2-methylsulfonylbenzonitrile.

Molecular Properties

Compound Name5-bromo-2-methylsulfonylbenzonitrile
PubChem CID71433172
Molecular FormulaC8H6BrNO2S
Molecular Weight260.11 g/mol
Exact Mass258.93
IUPAC Name5-bromo-2-methylsulfonylbenzonitrile
SMILESCS(=O)(=O)c1ccc(Br)cc1C#N
InChIInChI=1S/C8H6BrNO2S/c1-13(11,12)8-3-2-7(9)4-6(8)5-10/h2-4H,1H3
InChIKeyJMWPOMUBCLADSB-UHFFFAOYSA-N
XLogP1.72
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.11
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methylsulfonylbenzonitrile?
The IUPAC name of 5-bromo-2-methylsulfonylbenzonitrile (CID 71433172) is 5-bromo-2-methylsulfonylbenzonitrile.
What is the SMILES notation for 5-bromo-2-methylsulfonylbenzonitrile?
The canonical SMILES for 5-bromo-2-methylsulfonylbenzonitrile is CS(=O)(=O)c1ccc(Br)cc1C#N.
What is the InChIKey of 5-bromo-2-methylsulfonylbenzonitrile?
The InChIKey is JMWPOMUBCLADSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrNO2S/c1-13(11,12)8-3-2-7(9)4-6(8)5-10/h2-4H,1H3.
What are the key properties of 5-bromo-2-methylsulfonylbenzonitrile?
5-bromo-2-methylsulfonylbenzonitrile has a molecular weight of 260.11 g/mol, XLogP of 1.72, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methylsulfonylbenzonitrile is sourced from PubChem (CID 71433172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).