2-(3-chloro-2-methylpropyl)sulfonyl-6-methylpyridine-3-carbonitrile

C11H13ClN2O2S — CID 66103349

IUPAC2-(3-chloro-2-methylpropyl)sulfonyl-6-methylpyridine-3-carbonitrile
SMILESCc1ccc(C#N)c(S(=O)(=O)CC(C)CCl)n1
InChIInChI=1S/C11H13ClN2O2S/c1-8(5-12)7-17(15,16)11-10(6-13)4-3-9(2)14-11/h3-4,8H,5,7H2,1-2H3
InChIKeyYSDLXWHOGSEZJL-UHFFFAOYSA-N
MW272.76 g/mol
LogP1.91
Rot. Bonds4

About 2-(3-chloro-2-methylpropyl)sulfonyl-6-methylpyridine-3-carbonitrile

2-(3-chloro-2-methylpropyl)sulfonyl-6-methylpyridine-3-carbonitrile (PubChem CID 66103349) has the molecular formula C11H13ClN2O2S and a molecular weight of 272.76 g/mol. Its IUPAC name is 2-(3-chloro-2-methylpropyl)sulfonyl-6-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(3-chloro-2-methylpropyl)sulfonyl-6-methylpyridine-3-carbonitrile
PubChem CID66103349
Molecular FormulaC11H13ClN2O2S
Molecular Weight272.76 g/mol
Exact Mass272.04
IUPAC Name2-(3-chloro-2-methylpropyl)sulfonyl-6-methylpyridine-3-carbonitrile
SMILESCc1ccc(C#N)c(S(=O)(=O)CC(C)CCl)n1
InChIInChI=1S/C11H13ClN2O2S/c1-8(5-12)7-17(15,16)11-10(6-13)4-3-9(2)14-11/h3-4,8H,5,7H2,1-2H3
InChIKeyYSDLXWHOGSEZJL-UHFFFAOYSA-N
XLogP1.91
TPSA70.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.76
LogP ≤ 51.91
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 2-(3-chloro-2-methylpropyl)sulfonyl-6-methylpyridine-3-carbonitrile?
The IUPAC name of 2-(3-chloro-2-methylpropyl)sulfonyl-6-methylpyridine-3-carbonitrile (CID 66103349) is 2-(3-chloro-2-methylpropyl)sulfonyl-6-methylpyridine-3-carbonitrile.
What is the SMILES notation for 2-(3-chloro-2-methylpropyl)sulfonyl-6-methylpyridine-3-carbonitrile?
The canonical SMILES for 2-(3-chloro-2-methylpropyl)sulfonyl-6-methylpyridine-3-carbonitrile is Cc1ccc(C#N)c(S(=O)(=O)CC(C)CCl)n1.
What is the InChIKey of 2-(3-chloro-2-methylpropyl)sulfonyl-6-methylpyridine-3-carbonitrile?
The InChIKey is YSDLXWHOGSEZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O2S/c1-8(5-12)7-17(15,16)11-10(6-13)4-3-9(2)14-11/h3-4,8H,5,7H2,1-2H3.
What are the key properties of 2-(3-chloro-2-methylpropyl)sulfonyl-6-methylpyridine-3-carbonitrile?
2-(3-chloro-2-methylpropyl)sulfonyl-6-methylpyridine-3-carbonitrile has a molecular weight of 272.76 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-methylpropyl)sulfonyl-6-methylpyridine-3-carbonitrile is sourced from PubChem (CID 66103349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).