2-benzylsulfinyl-6-methoxy-3-nitropyridine

C13H12N2O4S — CID 135308816

IUPAC2-benzylsulfinyl-6-methoxy-3-nitropyridine
SMILESCOc1ccc([N+](=O)[O-])c(S(=O)Cc2ccccc2)n1
InChIInChI=1S/C13H12N2O4S/c1-19-12-8-7-11(15(16)17)13(14-12)20(18)9-10-5-3-2-4-6-10/h2-8H,9H2,1H3
InChIKeyJKTYRJQUXXJNDX-UHFFFAOYSA-N
MW292.32 g/mol
LogP2.31
Rot. Bonds5

About 2-benzylsulfinyl-6-methoxy-3-nitropyridine

2-benzylsulfinyl-6-methoxy-3-nitropyridine (PubChem CID 135308816) has the molecular formula C13H12N2O4S and a molecular weight of 292.32 g/mol. Its IUPAC name is 2-benzylsulfinyl-6-methoxy-3-nitropyridine.

Molecular Properties

Compound Name2-benzylsulfinyl-6-methoxy-3-nitropyridine
PubChem CID135308816
Molecular FormulaC13H12N2O4S
Molecular Weight292.32 g/mol
Exact Mass292.05
IUPAC Name2-benzylsulfinyl-6-methoxy-3-nitropyridine
SMILESCOc1ccc([N+](=O)[O-])c(S(=O)Cc2ccccc2)n1
InChIInChI=1S/C13H12N2O4S/c1-19-12-8-7-11(15(16)17)13(14-12)20(18)9-10-5-3-2-4-6-10/h2-8H,9H2,1H3
InChIKeyJKTYRJQUXXJNDX-UHFFFAOYSA-N
XLogP2.31
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-Methoxy-3-nitro-2-(phenylsulfonyl)pyridine
CID 2801236
2-((4-Chlorophenyl)sulfonyl)-6-methoxy-3-nitropyridine
CID 2801235
6-Methoxy-3-nitro-2-[[4-(trifluoromethoxy)phenyl]methylsulfonyl]pyridine
CID 142411378
6-Methoxy-3-nitro-2-(5,5,5-trifluoropentylsulfonyl)pyridine
CID 142411397
US11161815, Example 22
CID 142411400
US11161815, Example 28
CID 135303954
US11161815, Example 33
CID 135303957
US11161815, Example 16
CID 135303958
US11161815, Example 26
CID 135303961
US11028067, Example 7
CID 135303963
US11168069, Example 1
CID 135303965
US11028067, Example 1
CID 135303974

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfinyl-6-methoxy-3-nitropyridine?
The IUPAC name of 2-benzylsulfinyl-6-methoxy-3-nitropyridine (CID 135308816) is 2-benzylsulfinyl-6-methoxy-3-nitropyridine.
What is the SMILES notation for 2-benzylsulfinyl-6-methoxy-3-nitropyridine?
The canonical SMILES for 2-benzylsulfinyl-6-methoxy-3-nitropyridine is COc1ccc([N+](=O)[O-])c(S(=O)Cc2ccccc2)n1.
What is the InChIKey of 2-benzylsulfinyl-6-methoxy-3-nitropyridine?
The InChIKey is JKTYRJQUXXJNDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4S/c1-19-12-8-7-11(15(16)17)13(14-12)20(18)9-10-5-3-2-4-6-10/h2-8H,9H2,1H3.
What are the key properties of 2-benzylsulfinyl-6-methoxy-3-nitropyridine?
2-benzylsulfinyl-6-methoxy-3-nitropyridine has a molecular weight of 292.32 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfinyl-6-methoxy-3-nitropyridine is sourced from PubChem (CID 135308816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).