ethyl-methyl-[(5-nitro-2-pyridinyl)imino]-oxo-λ6-sulfane

C8H11N3O3S — CID 125450837

IUPACethyl-methyl-[(5-nitro-2-pyridinyl)imino]-oxo-λ6-sulfane
SMILESCC[S@@](C)(=O)=Nc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C8H11N3O3S/c1-3-15(2,14)10-8-5-4-7(6-9-8)11(12)13/h4-6H,3H2,1-2H3/t15-/m1/s1
InChIKeyREULTTCNWHRGIH-OAHLLOKOSA-N
MW229.26 g/mol
LogP1.74
Rot. Bonds3

About ethyl-methyl-[(5-nitro-2-pyridinyl)imino]-oxo-λ6-sulfane

ethyl-methyl-[(5-nitro-2-pyridinyl)imino]-oxo-λ6-sulfane (PubChem CID 125450837) has the molecular formula C8H11N3O3S and a molecular weight of 229.26 g/mol. Its IUPAC name is ethyl-methyl-[(5-nitro-2-pyridinyl)imino]-oxo-λ6-sulfane.

Molecular Properties

Compound Nameethyl-methyl-[(5-nitro-2-pyridinyl)imino]-oxo-λ6-sulfane
PubChem CID125450837
Molecular FormulaC8H11N3O3S
Molecular Weight229.26 g/mol
Exact Mass229.05
IUPAC Nameethyl-methyl-[(5-nitro-2-pyridinyl)imino]-oxo-λ6-sulfane
SMILESCC[S@@](C)(=O)=Nc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C8H11N3O3S/c1-3-15(2,14)10-8-5-4-7(6-9-8)11(12)13/h4-6H,3H2,1-2H3/t15-/m1/s1
InChIKeyREULTTCNWHRGIH-OAHLLOKOSA-N
XLogP1.74
TPSA85.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 51.74
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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Frequently Asked Questions

What is the IUPAC name of ethyl-methyl-[(5-nitro-2-pyridinyl)imino]-oxo-λ6-sulfane?
The IUPAC name of ethyl-methyl-[(5-nitro-2-pyridinyl)imino]-oxo-λ6-sulfane (CID 125450837) is ethyl-methyl-[(5-nitro-2-pyridinyl)imino]-oxo-λ6-sulfane.
What is the SMILES notation for ethyl-methyl-[(5-nitro-2-pyridinyl)imino]-oxo-λ6-sulfane?
The canonical SMILES for ethyl-methyl-[(5-nitro-2-pyridinyl)imino]-oxo-λ6-sulfane is CC[S@@](C)(=O)=Nc1ccc([N+](=O)[O-])cn1.
What is the InChIKey of ethyl-methyl-[(5-nitro-2-pyridinyl)imino]-oxo-λ6-sulfane?
The InChIKey is REULTTCNWHRGIH-OAHLLOKOSA-N. The full InChI is InChI=1S/C8H11N3O3S/c1-3-15(2,14)10-8-5-4-7(6-9-8)11(12)13/h4-6H,3H2,1-2H3/t15-/m1/s1.
What are the key properties of ethyl-methyl-[(5-nitro-2-pyridinyl)imino]-oxo-λ6-sulfane?
ethyl-methyl-[(5-nitro-2-pyridinyl)imino]-oxo-λ6-sulfane has a molecular weight of 229.26 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-methyl-[(5-nitro-2-pyridinyl)imino]-oxo-λ6-sulfane is sourced from PubChem (CID 125450837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).