6-methoxy-3-nitro-2-octylsulfinylpyridine

C14H22N2O4S — CID 135303957

IUPAC6-methoxy-3-nitro-2-octylsulfinylpyridine
SMILESCCCCCCCCS(=O)c1nc(OC)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H22N2O4S/c1-3-4-5-6-7-8-11-21(19)14-12(16(17)18)9-10-13(15-14)20-2/h9-10H,3-8,11H2,1-2H3
InChIKeyIMKMGDCWEKCLFX-UHFFFAOYSA-N
MW314.41 g/mol
LogP3.47
Rot. Bonds10

About 6-methoxy-3-nitro-2-octylsulfinylpyridine

6-methoxy-3-nitro-2-octylsulfinylpyridine (PubChem CID 135303957) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is 6-methoxy-3-nitro-2-octylsulfinylpyridine.

Molecular Properties

Compound Name6-methoxy-3-nitro-2-octylsulfinylpyridine
PubChem CID135303957
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Name6-methoxy-3-nitro-2-octylsulfinylpyridine
SMILESCCCCCCCCS(=O)c1nc(OC)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H22N2O4S/c1-3-4-5-6-7-8-11-21(19)14-12(16(17)18)9-10-13(15-14)20-2/h9-10H,3-8,11H2,1-2H3
InChIKeyIMKMGDCWEKCLFX-UHFFFAOYSA-N
XLogP3.47
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-3-nitro-2-octylsulfinylpyridine?
The IUPAC name of 6-methoxy-3-nitro-2-octylsulfinylpyridine (CID 135303957) is 6-methoxy-3-nitro-2-octylsulfinylpyridine.
What is the SMILES notation for 6-methoxy-3-nitro-2-octylsulfinylpyridine?
The canonical SMILES for 6-methoxy-3-nitro-2-octylsulfinylpyridine is CCCCCCCCS(=O)c1nc(OC)ccc1[N+](=O)[O-].
What is the InChIKey of 6-methoxy-3-nitro-2-octylsulfinylpyridine?
The InChIKey is IMKMGDCWEKCLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-3-4-5-6-7-8-11-21(19)14-12(16(17)18)9-10-13(15-14)20-2/h9-10H,3-8,11H2,1-2H3.
What are the key properties of 6-methoxy-3-nitro-2-octylsulfinylpyridine?
6-methoxy-3-nitro-2-octylsulfinylpyridine has a molecular weight of 314.41 g/mol, XLogP of 3.47, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-3-nitro-2-octylsulfinylpyridine is sourced from PubChem (CID 135303957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).