2-tert-butylsulfanyl-3-nitropyridine

C9H12N2O2S — CID 13092974

IUPAC2-tert-butylsulfanyl-3-nitropyridine
SMILESCC(C)(C)Sc1ncccc1[N+](=O)[O-]
InChIInChI=1S/C9H12N2O2S/c1-9(2,3)14-8-7(11(12)13)5-4-6-10-8/h4-6H,1-3H3
InChIKeyUDDXHSYNIQARCI-UHFFFAOYSA-N
MW212.27 g/mol
LogP2.88
Rot. Bonds2

About 2-tert-butylsulfanyl-3-nitropyridine

2-tert-butylsulfanyl-3-nitropyridine (PubChem CID 13092974) has the molecular formula C9H12N2O2S and a molecular weight of 212.27 g/mol. Its IUPAC name is 2-tert-butylsulfanyl-3-nitropyridine.

Molecular Properties

Compound Name2-tert-butylsulfanyl-3-nitropyridine
PubChem CID13092974
Molecular FormulaC9H12N2O2S
Molecular Weight212.27 g/mol
Exact Mass212.06
IUPAC Name2-tert-butylsulfanyl-3-nitropyridine
SMILESCC(C)(C)Sc1ncccc1[N+](=O)[O-]
InChIInChI=1S/C9H12N2O2S/c1-9(2,3)14-8-7(11(12)13)5-4-6-10-8/h4-6H,1-3H3
InChIKeyUDDXHSYNIQARCI-UHFFFAOYSA-N
XLogP2.88
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 52.88
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-tert-butylsulfanyl-3-nitropyridine?
The IUPAC name of 2-tert-butylsulfanyl-3-nitropyridine (CID 13092974) is 2-tert-butylsulfanyl-3-nitropyridine.
What is the SMILES notation for 2-tert-butylsulfanyl-3-nitropyridine?
The canonical SMILES for 2-tert-butylsulfanyl-3-nitropyridine is CC(C)(C)Sc1ncccc1[N+](=O)[O-].
What is the InChIKey of 2-tert-butylsulfanyl-3-nitropyridine?
The InChIKey is UDDXHSYNIQARCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S/c1-9(2,3)14-8-7(11(12)13)5-4-6-10-8/h4-6H,1-3H3.
What are the key properties of 2-tert-butylsulfanyl-3-nitropyridine?
2-tert-butylsulfanyl-3-nitropyridine has a molecular weight of 212.27 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfanyl-3-nitropyridine is sourced from PubChem (CID 13092974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).