4-[(8-methylimidazo[1,2-a]pyridin-2-yl)methylsulfonyl]butanenitrile

C13H15N3O2S — CID 91652475

IUPAC4-[(8-methylimidazo[1,2-a]pyridin-2-yl)methylsulfonyl]butanenitrile
SMILESCc1cccn2cc(CS(=O)(=O)CCCC#N)nc12
InChIInChI=1S/C13H15N3O2S/c1-11-5-4-7-16-9-12(15-13(11)16)10-19(17,18)8-3-2-6-14/h4-5,7,9H,2-3,8,10H2,1H3
InChIKeyNXVTTZRXGQNYNN-UHFFFAOYSA-N
MW277.35 g/mol
LogP1.86
Rot. Bonds5

About 4-[(8-methylimidazo[1,2-a]pyridin-2-yl)methylsulfonyl]butanenitrile

4-[(8-methylimidazo[1,2-a]pyridin-2-yl)methylsulfonyl]butanenitrile (PubChem CID 91652475) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 4-[(8-methylimidazo[1,2-a]pyridin-2-yl)methylsulfonyl]butanenitrile.

Molecular Properties

Compound Name4-[(8-methylimidazo[1,2-a]pyridin-2-yl)methylsulfonyl]butanenitrile
PubChem CID91652475
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name4-[(8-methylimidazo[1,2-a]pyridin-2-yl)methylsulfonyl]butanenitrile
SMILESCc1cccn2cc(CS(=O)(=O)CCCC#N)nc12
InChIInChI=1S/C13H15N3O2S/c1-11-5-4-7-16-9-12(15-13(11)16)10-19(17,18)8-3-2-6-14/h4-5,7,9H,2-3,8,10H2,1H3
InChIKeyNXVTTZRXGQNYNN-UHFFFAOYSA-N
XLogP1.86
TPSA75.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-[(8-methylimidazo[1,2-a]pyridin-2-yl)methylsulfonyl]butanenitrile?
The IUPAC name of 4-[(8-methylimidazo[1,2-a]pyridin-2-yl)methylsulfonyl]butanenitrile (CID 91652475) is 4-[(8-methylimidazo[1,2-a]pyridin-2-yl)methylsulfonyl]butanenitrile.
What is the SMILES notation for 4-[(8-methylimidazo[1,2-a]pyridin-2-yl)methylsulfonyl]butanenitrile?
The canonical SMILES for 4-[(8-methylimidazo[1,2-a]pyridin-2-yl)methylsulfonyl]butanenitrile is Cc1cccn2cc(CS(=O)(=O)CCCC#N)nc12.
What is the InChIKey of 4-[(8-methylimidazo[1,2-a]pyridin-2-yl)methylsulfonyl]butanenitrile?
The InChIKey is NXVTTZRXGQNYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-11-5-4-7-16-9-12(15-13(11)16)10-19(17,18)8-3-2-6-14/h4-5,7,9H,2-3,8,10H2,1H3.
What are the key properties of 4-[(8-methylimidazo[1,2-a]pyridin-2-yl)methylsulfonyl]butanenitrile?
4-[(8-methylimidazo[1,2-a]pyridin-2-yl)methylsulfonyl]butanenitrile has a molecular weight of 277.35 g/mol, XLogP of 1.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8-methylimidazo[1,2-a]pyridin-2-yl)methylsulfonyl]butanenitrile is sourced from PubChem (CID 91652475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).