4-ethynyl-2-(4-methylsulfonylphenyl)pyridine

C14H11NO2S — CID 171365565

IUPAC4-ethynyl-2-(4-methylsulfonylphenyl)pyridine
SMILESC#Cc1ccnc(-c2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C14H11NO2S/c1-3-11-8-9-15-14(10-11)12-4-6-13(7-5-12)18(2,16)17/h1,4-10H,2H3
InChIKeyDSWDZIPLMKSNDU-UHFFFAOYSA-N
MW257.31 g/mol
LogP2.13
Rot. Bonds2

About 4-ethynyl-2-(4-methylsulfonylphenyl)pyridine

4-ethynyl-2-(4-methylsulfonylphenyl)pyridine (PubChem CID 171365565) has the molecular formula C14H11NO2S and a molecular weight of 257.31 g/mol. Its IUPAC name is 4-ethynyl-2-(4-methylsulfonylphenyl)pyridine.

Molecular Properties

Compound Name4-ethynyl-2-(4-methylsulfonylphenyl)pyridine
PubChem CID171365565
Molecular FormulaC14H11NO2S
Molecular Weight257.31 g/mol
Exact Mass257.05
IUPAC Name4-ethynyl-2-(4-methylsulfonylphenyl)pyridine
SMILESC#Cc1ccnc(-c2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C14H11NO2S/c1-3-11-8-9-15-14(10-11)12-4-6-13(7-5-12)18(2,16)17/h1,4-10H,2H3
InChIKeyDSWDZIPLMKSNDU-UHFFFAOYSA-N
XLogP2.13
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 52.13
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-(4-methylsulfonylphenyl)pyridine?
The IUPAC name of 4-ethynyl-2-(4-methylsulfonylphenyl)pyridine (CID 171365565) is 4-ethynyl-2-(4-methylsulfonylphenyl)pyridine.
What is the SMILES notation for 4-ethynyl-2-(4-methylsulfonylphenyl)pyridine?
The canonical SMILES for 4-ethynyl-2-(4-methylsulfonylphenyl)pyridine is C#Cc1ccnc(-c2ccc(S(C)(=O)=O)cc2)c1.
What is the InChIKey of 4-ethynyl-2-(4-methylsulfonylphenyl)pyridine?
The InChIKey is DSWDZIPLMKSNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO2S/c1-3-11-8-9-15-14(10-11)12-4-6-13(7-5-12)18(2,16)17/h1,4-10H,2H3.
What are the key properties of 4-ethynyl-2-(4-methylsulfonylphenyl)pyridine?
4-ethynyl-2-(4-methylsulfonylphenyl)pyridine has a molecular weight of 257.31 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-2-(4-methylsulfonylphenyl)pyridine is sourced from PubChem (CID 171365565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).