6-(2-bromophenyl)sulfonyl-2,2-dimethylhexanenitrile

C14H18BrNO2S — CID 106714646

IUPAC6-(2-bromophenyl)sulfonyl-2,2-dimethylhexanenitrile
SMILESCC(C)(C#N)CCCCS(=O)(=O)c1ccccc1Br
InChIInChI=1S/C14H18BrNO2S/c1-14(2,11-16)9-5-6-10-19(17,18)13-8-4-3-7-12(13)15/h3-4,7-8H,5-6,9-10H2,1-2H3
InChIKeyJCIMSCCOPHZUJS-UHFFFAOYSA-N
MW344.27 g/mol
LogP3.94
Rot. Bonds6

About 6-(2-bromophenyl)sulfonyl-2,2-dimethylhexanenitrile

6-(2-bromophenyl)sulfonyl-2,2-dimethylhexanenitrile (PubChem CID 106714646) has the molecular formula C14H18BrNO2S and a molecular weight of 344.27 g/mol. Its IUPAC name is 6-(2-bromophenyl)sulfonyl-2,2-dimethylhexanenitrile.

Molecular Properties

Compound Name6-(2-bromophenyl)sulfonyl-2,2-dimethylhexanenitrile
PubChem CID106714646
Molecular FormulaC14H18BrNO2S
Molecular Weight344.27 g/mol
Exact Mass343.02
IUPAC Name6-(2-bromophenyl)sulfonyl-2,2-dimethylhexanenitrile
SMILESCC(C)(C#N)CCCCS(=O)(=O)c1ccccc1Br
InChIInChI=1S/C14H18BrNO2S/c1-14(2,11-16)9-5-6-10-19(17,18)13-8-4-3-7-12(13)15/h3-4,7-8H,5-6,9-10H2,1-2H3
InChIKeyJCIMSCCOPHZUJS-UHFFFAOYSA-N
XLogP3.94
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.27
LogP ≤ 53.94
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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Frequently Asked Questions

What is the IUPAC name of 6-(2-bromophenyl)sulfonyl-2,2-dimethylhexanenitrile?
The IUPAC name of 6-(2-bromophenyl)sulfonyl-2,2-dimethylhexanenitrile (CID 106714646) is 6-(2-bromophenyl)sulfonyl-2,2-dimethylhexanenitrile.
What is the SMILES notation for 6-(2-bromophenyl)sulfonyl-2,2-dimethylhexanenitrile?
The canonical SMILES for 6-(2-bromophenyl)sulfonyl-2,2-dimethylhexanenitrile is CC(C)(C#N)CCCCS(=O)(=O)c1ccccc1Br.
What is the InChIKey of 6-(2-bromophenyl)sulfonyl-2,2-dimethylhexanenitrile?
The InChIKey is JCIMSCCOPHZUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2S/c1-14(2,11-16)9-5-6-10-19(17,18)13-8-4-3-7-12(13)15/h3-4,7-8H,5-6,9-10H2,1-2H3.
What are the key properties of 6-(2-bromophenyl)sulfonyl-2,2-dimethylhexanenitrile?
6-(2-bromophenyl)sulfonyl-2,2-dimethylhexanenitrile has a molecular weight of 344.27 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-bromophenyl)sulfonyl-2,2-dimethylhexanenitrile is sourced from PubChem (CID 106714646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).