2-(6-acetyl-5-ethylsulfonyl-3-pyridinyl)acetonitrile

C11H12N2O3S — CID 121320691

IUPAC2-(6-acetyl-5-ethylsulfonyl-3-pyridinyl)acetonitrile
SMILESCCS(=O)(=O)c1cc(CC#N)cnc1C(C)=O
InChIInChI=1S/C11H12N2O3S/c1-3-17(15,16)10-6-9(4-5-12)7-13-11(10)8(2)14/h6-7H,3-4H2,1-2H3
InChIKeyUMSXPAOXTGSZLW-UHFFFAOYSA-N
MW252.29 g/mol
LogP1.14
Rot. Bonds4

About 2-(6-acetyl-5-ethylsulfonyl-3-pyridinyl)acetonitrile

2-(6-acetyl-5-ethylsulfonyl-3-pyridinyl)acetonitrile (PubChem CID 121320691) has the molecular formula C11H12N2O3S and a molecular weight of 252.29 g/mol. Its IUPAC name is 2-(6-acetyl-5-ethylsulfonyl-3-pyridinyl)acetonitrile.

Molecular Properties

Compound Name2-(6-acetyl-5-ethylsulfonyl-3-pyridinyl)acetonitrile
PubChem CID121320691
Molecular FormulaC11H12N2O3S
Molecular Weight252.29 g/mol
Exact Mass252.06
IUPAC Name2-(6-acetyl-5-ethylsulfonyl-3-pyridinyl)acetonitrile
SMILESCCS(=O)(=O)c1cc(CC#N)cnc1C(C)=O
InChIInChI=1S/C11H12N2O3S/c1-3-17(15,16)10-6-9(4-5-12)7-13-11(10)8(2)14/h6-7H,3-4H2,1-2H3
InChIKeyUMSXPAOXTGSZLW-UHFFFAOYSA-N
XLogP1.14
TPSA87.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(6-acetyl-5-ethylsulfonyl-3-pyridinyl)acetonitrile?
The IUPAC name of 2-(6-acetyl-5-ethylsulfonyl-3-pyridinyl)acetonitrile (CID 121320691) is 2-(6-acetyl-5-ethylsulfonyl-3-pyridinyl)acetonitrile.
What is the SMILES notation for 2-(6-acetyl-5-ethylsulfonyl-3-pyridinyl)acetonitrile?
The canonical SMILES for 2-(6-acetyl-5-ethylsulfonyl-3-pyridinyl)acetonitrile is CCS(=O)(=O)c1cc(CC#N)cnc1C(C)=O.
What is the InChIKey of 2-(6-acetyl-5-ethylsulfonyl-3-pyridinyl)acetonitrile?
The InChIKey is UMSXPAOXTGSZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3S/c1-3-17(15,16)10-6-9(4-5-12)7-13-11(10)8(2)14/h6-7H,3-4H2,1-2H3.
What are the key properties of 2-(6-acetyl-5-ethylsulfonyl-3-pyridinyl)acetonitrile?
2-(6-acetyl-5-ethylsulfonyl-3-pyridinyl)acetonitrile has a molecular weight of 252.29 g/mol, XLogP of 1.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-acetyl-5-ethylsulfonyl-3-pyridinyl)acetonitrile is sourced from PubChem (CID 121320691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).