4-ethynyl-2-methylsulfonylpyridine

C8H7NO2S — CID 23436956

IUPAC4-ethynyl-2-methylsulfonylpyridine
SMILESC#Cc1ccnc(S(C)(=O)=O)c1
InChIInChI=1S/C8H7NO2S/c1-3-7-4-5-9-8(6-7)12(2,10)11/h1,4-6H,2H3
InChIKeyHPUDZENOXDKDBQ-UHFFFAOYSA-N
MW181.22 g/mol
LogP0.47
Rot. Bonds1

About 4-ethynyl-2-methylsulfonylpyridine

4-ethynyl-2-methylsulfonylpyridine (PubChem CID 23436956) has the molecular formula C8H7NO2S and a molecular weight of 181.22 g/mol. Its IUPAC name is 4-ethynyl-2-methylsulfonylpyridine.

Molecular Properties

Compound Name4-ethynyl-2-methylsulfonylpyridine
PubChem CID23436956
Molecular FormulaC8H7NO2S
Molecular Weight181.22 g/mol
Exact Mass181.02
IUPAC Name4-ethynyl-2-methylsulfonylpyridine
SMILESC#Cc1ccnc(S(C)(=O)=O)c1
InChIInChI=1S/C8H7NO2S/c1-3-7-4-5-9-8(6-7)12(2,10)11/h1,4-6H,2H3
InChIKeyHPUDZENOXDKDBQ-UHFFFAOYSA-N
XLogP0.47
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.22
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-2-methylsulfonylpyridine?
The IUPAC name of 4-ethynyl-2-methylsulfonylpyridine (CID 23436956) is 4-ethynyl-2-methylsulfonylpyridine.
What is the SMILES notation for 4-ethynyl-2-methylsulfonylpyridine?
The canonical SMILES for 4-ethynyl-2-methylsulfonylpyridine is C#Cc1ccnc(S(C)(=O)=O)c1.
What is the InChIKey of 4-ethynyl-2-methylsulfonylpyridine?
The InChIKey is HPUDZENOXDKDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO2S/c1-3-7-4-5-9-8(6-7)12(2,10)11/h1,4-6H,2H3.
What are the key properties of 4-ethynyl-2-methylsulfonylpyridine?
4-ethynyl-2-methylsulfonylpyridine has a molecular weight of 181.22 g/mol, XLogP of 0.47, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-2-methylsulfonylpyridine is sourced from PubChem (CID 23436956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).