4-(4-bromophenyl)sulfonylbutanenitrile

C10H10BrNO2S — CID 64690379

IUPAC4-(4-bromophenyl)sulfonylbutanenitrile
SMILESN#CCCCS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C10H10BrNO2S/c11-9-3-5-10(6-4-9)15(13,14)8-2-1-7-12/h3-6H,1-2,8H2
InChIKeyNVSBCWNWLGKSQW-UHFFFAOYSA-N
MW288.17 g/mol
LogP2.53
Rot. Bonds4

About 4-(4-bromophenyl)sulfonylbutanenitrile

4-(4-bromophenyl)sulfonylbutanenitrile (PubChem CID 64690379) has the molecular formula C10H10BrNO2S and a molecular weight of 288.17 g/mol. Its IUPAC name is 4-(4-bromophenyl)sulfonylbutanenitrile.

Molecular Properties

Compound Name4-(4-bromophenyl)sulfonylbutanenitrile
PubChem CID64690379
Molecular FormulaC10H10BrNO2S
Molecular Weight288.17 g/mol
Exact Mass286.96
IUPAC Name4-(4-bromophenyl)sulfonylbutanenitrile
SMILESN#CCCCS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C10H10BrNO2S/c11-9-3-5-10(6-4-9)15(13,14)8-2-1-7-12/h3-6H,1-2,8H2
InChIKeyNVSBCWNWLGKSQW-UHFFFAOYSA-N
XLogP2.53
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.17
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(4-bromophenyl)sulfonylbutanenitrile 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 4-(4-bromophenyl)sulfonylbutanenitrile?
The IUPAC name of 4-(4-bromophenyl)sulfonylbutanenitrile (CID 64690379) is 4-(4-bromophenyl)sulfonylbutanenitrile.
What is the SMILES notation for 4-(4-bromophenyl)sulfonylbutanenitrile?
The canonical SMILES for 4-(4-bromophenyl)sulfonylbutanenitrile is N#CCCCS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-(4-bromophenyl)sulfonylbutanenitrile?
The InChIKey is NVSBCWNWLGKSQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO2S/c11-9-3-5-10(6-4-9)15(13,14)8-2-1-7-12/h3-6H,1-2,8H2.
What are the key properties of 4-(4-bromophenyl)sulfonylbutanenitrile?
4-(4-bromophenyl)sulfonylbutanenitrile has a molecular weight of 288.17 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)sulfonylbutanenitrile is sourced from PubChem (CID 64690379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).