5-nitro-2-propan-2-ylsulfanylpyridine

C8H10N2O2S — CID 22030073

IUPAC5-nitro-2-propan-2-ylsulfanylpyridine
SMILESCC(C)Sc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C8H10N2O2S/c1-6(2)13-8-4-3-7(5-9-8)10(11)12/h3-6H,1-2H3
InChIKeyKHFKORAGLAFTGE-UHFFFAOYSA-N
MW198.25 g/mol
LogP2.49
Rot. Bonds3

About 5-nitro-2-propan-2-ylsulfanylpyridine

5-nitro-2-propan-2-ylsulfanylpyridine (PubChem CID 22030073) has the molecular formula C8H10N2O2S and a molecular weight of 198.25 g/mol. Its IUPAC name is 5-nitro-2-propan-2-ylsulfanylpyridine.

Molecular Properties

Compound Name5-nitro-2-propan-2-ylsulfanylpyridine
PubChem CID22030073
Molecular FormulaC8H10N2O2S
Molecular Weight198.25 g/mol
Exact Mass198.05
IUPAC Name5-nitro-2-propan-2-ylsulfanylpyridine
SMILESCC(C)Sc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C8H10N2O2S/c1-6(2)13-8-4-3-7(5-9-8)10(11)12/h3-6H,1-2H3
InChIKeyKHFKORAGLAFTGE-UHFFFAOYSA-N
XLogP2.49
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.25
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5-nitro-2-propan-2-ylsulfanylpyridine?
The IUPAC name of 5-nitro-2-propan-2-ylsulfanylpyridine (CID 22030073) is 5-nitro-2-propan-2-ylsulfanylpyridine.
What is the SMILES notation for 5-nitro-2-propan-2-ylsulfanylpyridine?
The canonical SMILES for 5-nitro-2-propan-2-ylsulfanylpyridine is CC(C)Sc1ccc([N+](=O)[O-])cn1.
What is the InChIKey of 5-nitro-2-propan-2-ylsulfanylpyridine?
The InChIKey is KHFKORAGLAFTGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O2S/c1-6(2)13-8-4-3-7(5-9-8)10(11)12/h3-6H,1-2H3.
What are the key properties of 5-nitro-2-propan-2-ylsulfanylpyridine?
5-nitro-2-propan-2-ylsulfanylpyridine has a molecular weight of 198.25 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-propan-2-ylsulfanylpyridine is sourced from PubChem (CID 22030073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).