6-(3-chloro-2-methylpropyl)sulfonylpyridine-2-carbonitrile

C10H11ClN2O2S — CID 66103357

IUPAC6-(3-chloro-2-methylpropyl)sulfonylpyridine-2-carbonitrile
SMILESCC(CCl)CS(=O)(=O)c1cccc(C#N)n1
InChIInChI=1S/C10H11ClN2O2S/c1-8(5-11)7-16(14,15)10-4-2-3-9(6-12)13-10/h2-4,8H,5,7H2,1H3
InChIKeyCLUIUQQNQYPUFN-UHFFFAOYSA-N
MW258.73 g/mol
LogP1.60
Rot. Bonds4

About 6-(3-chloro-2-methylpropyl)sulfonylpyridine-2-carbonitrile

6-(3-chloro-2-methylpropyl)sulfonylpyridine-2-carbonitrile (PubChem CID 66103357) has the molecular formula C10H11ClN2O2S and a molecular weight of 258.73 g/mol. Its IUPAC name is 6-(3-chloro-2-methylpropyl)sulfonylpyridine-2-carbonitrile.

Molecular Properties

Compound Name6-(3-chloro-2-methylpropyl)sulfonylpyridine-2-carbonitrile
PubChem CID66103357
Molecular FormulaC10H11ClN2O2S
Molecular Weight258.73 g/mol
Exact Mass258.02
IUPAC Name6-(3-chloro-2-methylpropyl)sulfonylpyridine-2-carbonitrile
SMILESCC(CCl)CS(=O)(=O)c1cccc(C#N)n1
InChIInChI=1S/C10H11ClN2O2S/c1-8(5-11)7-16(14,15)10-4-2-3-9(6-12)13-10/h2-4,8H,5,7H2,1H3
InChIKeyCLUIUQQNQYPUFN-UHFFFAOYSA-N
XLogP1.60
TPSA70.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.73
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-2-methylpropyl)sulfonylpyridine-2-carbonitrile?
The IUPAC name of 6-(3-chloro-2-methylpropyl)sulfonylpyridine-2-carbonitrile (CID 66103357) is 6-(3-chloro-2-methylpropyl)sulfonylpyridine-2-carbonitrile.
What is the SMILES notation for 6-(3-chloro-2-methylpropyl)sulfonylpyridine-2-carbonitrile?
The canonical SMILES for 6-(3-chloro-2-methylpropyl)sulfonylpyridine-2-carbonitrile is CC(CCl)CS(=O)(=O)c1cccc(C#N)n1.
What is the InChIKey of 6-(3-chloro-2-methylpropyl)sulfonylpyridine-2-carbonitrile?
The InChIKey is CLUIUQQNQYPUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O2S/c1-8(5-11)7-16(14,15)10-4-2-3-9(6-12)13-10/h2-4,8H,5,7H2,1H3.
What are the key properties of 6-(3-chloro-2-methylpropyl)sulfonylpyridine-2-carbonitrile?
6-(3-chloro-2-methylpropyl)sulfonylpyridine-2-carbonitrile has a molecular weight of 258.73 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-2-methylpropyl)sulfonylpyridine-2-carbonitrile is sourced from PubChem (CID 66103357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).