3-methylsulfanyl-2-nitropyridine

C6H6N2O2S — CID 130771705

IUPAC3-methylsulfanyl-2-nitropyridine
SMILESCSc1cccnc1[N+](=O)[O-]
InChIInChI=1S/C6H6N2O2S/c1-11-5-3-2-4-7-6(5)8(9)10/h2-4H,1H3
InChIKeyMCSKVTCKPCCXJI-UHFFFAOYSA-N
MW170.19 g/mol
LogP1.71
Rot. Bonds2

About 3-methylsulfanyl-2-nitropyridine

3-methylsulfanyl-2-nitropyridine (PubChem CID 130771705) has the molecular formula C6H6N2O2S and a molecular weight of 170.19 g/mol. Its IUPAC name is 3-methylsulfanyl-2-nitropyridine.

Molecular Properties

Compound Name3-methylsulfanyl-2-nitropyridine
PubChem CID130771705
Molecular FormulaC6H6N2O2S
Molecular Weight170.19 g/mol
Exact Mass170.01
IUPAC Name3-methylsulfanyl-2-nitropyridine
SMILESCSc1cccnc1[N+](=O)[O-]
InChIInChI=1S/C6H6N2O2S/c1-11-5-3-2-4-7-6(5)8(9)10/h2-4H,1H3
InChIKeyMCSKVTCKPCCXJI-UHFFFAOYSA-N
XLogP1.71
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.19
LogP ≤ 51.71
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 3-methylsulfanyl-2-nitropyridine?
The IUPAC name of 3-methylsulfanyl-2-nitropyridine (CID 130771705) is 3-methylsulfanyl-2-nitropyridine.
What is the SMILES notation for 3-methylsulfanyl-2-nitropyridine?
The canonical SMILES for 3-methylsulfanyl-2-nitropyridine is CSc1cccnc1[N+](=O)[O-].
What is the InChIKey of 3-methylsulfanyl-2-nitropyridine?
The InChIKey is MCSKVTCKPCCXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O2S/c1-11-5-3-2-4-7-6(5)8(9)10/h2-4H,1H3.
What are the key properties of 3-methylsulfanyl-2-nitropyridine?
3-methylsulfanyl-2-nitropyridine has a molecular weight of 170.19 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-2-nitropyridine is sourced from PubChem (CID 130771705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).