2-ethylsulfanyl-5-methyl-3-nitropyridine

C8H10N2O2S — CID 827566

IUPAC2-ethylsulfanyl-5-methyl-3-nitropyridine
SMILESCCSc1ncc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C8H10N2O2S/c1-3-13-8-7(10(11)12)4-6(2)5-9-8/h4-5H,3H2,1-2H3
InChIKeyXTVSLBPMKKTFGM-UHFFFAOYSA-N
MW198.25 g/mol
LogP2.41
Rot. Bonds3

About 2-ethylsulfanyl-5-methyl-3-nitropyridine

2-ethylsulfanyl-5-methyl-3-nitropyridine (PubChem CID 827566) has the molecular formula C8H10N2O2S and a molecular weight of 198.25 g/mol. Its IUPAC name is 2-ethylsulfanyl-5-methyl-3-nitropyridine.

Molecular Properties

Compound Name2-ethylsulfanyl-5-methyl-3-nitropyridine
PubChem CID827566
Molecular FormulaC8H10N2O2S
Molecular Weight198.25 g/mol
Exact Mass198.05
IUPAC Name2-ethylsulfanyl-5-methyl-3-nitropyridine
SMILESCCSc1ncc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C8H10N2O2S/c1-3-13-8-7(10(11)12)4-6(2)5-9-8/h4-5H,3H2,1-2H3
InChIKeyXTVSLBPMKKTFGM-UHFFFAOYSA-N
XLogP2.41
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 ≤ 52.41
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 2-ethylsulfanyl-5-methyl-3-nitropyridine?
The IUPAC name of 2-ethylsulfanyl-5-methyl-3-nitropyridine (CID 827566) is 2-ethylsulfanyl-5-methyl-3-nitropyridine.
What is the SMILES notation for 2-ethylsulfanyl-5-methyl-3-nitropyridine?
The canonical SMILES for 2-ethylsulfanyl-5-methyl-3-nitropyridine is CCSc1ncc(C)cc1[N+](=O)[O-].
What is the InChIKey of 2-ethylsulfanyl-5-methyl-3-nitropyridine?
The InChIKey is XTVSLBPMKKTFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O2S/c1-3-13-8-7(10(11)12)4-6(2)5-9-8/h4-5H,3H2,1-2H3.
What are the key properties of 2-ethylsulfanyl-5-methyl-3-nitropyridine?
2-ethylsulfanyl-5-methyl-3-nitropyridine has a molecular weight of 198.25 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-5-methyl-3-nitropyridine is sourced from PubChem (CID 827566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).