2-(4-bromophenyl)sulfonylacetonitrile

C8H6BrNO2S — CID 613538

IUPAC2-(4-bromophenyl)sulfonylacetonitrile
SMILESN#CCS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C8H6BrNO2S/c9-7-1-3-8(4-2-7)13(11,12)6-5-10/h1-4H,6H2
InChIKeyKSKSEVVFIOHIAT-UHFFFAOYSA-N
MW260.11 g/mol
LogP1.75
Rot. Bonds2

About 2-(4-bromophenyl)sulfonylacetonitrile

2-(4-bromophenyl)sulfonylacetonitrile (PubChem CID 613538) has the molecular formula C8H6BrNO2S and a molecular weight of 260.11 g/mol. Its IUPAC name is 2-(4-bromophenyl)sulfonylacetonitrile.

Molecular Properties

Compound Name2-(4-bromophenyl)sulfonylacetonitrile
PubChem CID613538
Molecular FormulaC8H6BrNO2S
Molecular Weight260.11 g/mol
Exact Mass258.93
IUPAC Name2-(4-bromophenyl)sulfonylacetonitrile
SMILESN#CCS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C8H6BrNO2S/c9-7-1-3-8(4-2-7)13(11,12)6-5-10/h1-4H,6H2
InChIKeyKSKSEVVFIOHIAT-UHFFFAOYSA-N
XLogP1.75
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.11
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(4-bromophenyl)sulfonylacetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)sulfonylacetonitrile?
The IUPAC name of 2-(4-bromophenyl)sulfonylacetonitrile (CID 613538) is 2-(4-bromophenyl)sulfonylacetonitrile.
What is the SMILES notation for 2-(4-bromophenyl)sulfonylacetonitrile?
The canonical SMILES for 2-(4-bromophenyl)sulfonylacetonitrile is N#CCS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)sulfonylacetonitrile?
The InChIKey is KSKSEVVFIOHIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrNO2S/c9-7-1-3-8(4-2-7)13(11,12)6-5-10/h1-4H,6H2.
What are the key properties of 2-(4-bromophenyl)sulfonylacetonitrile?
2-(4-bromophenyl)sulfonylacetonitrile has a molecular weight of 260.11 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)sulfonylacetonitrile is sourced from PubChem (CID 613538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).