2-benzylsulfanyl-3-nitropyridine

C12H10N2O2S — CID 507300

IUPAC2-benzylsulfanyl-3-nitropyridine
SMILESO=[N+]([O-])c1cccnc1SCc1ccccc1
InChIInChI=1S/C12H10N2O2S/c15-14(16)11-7-4-8-13-12(11)17-9-10-5-2-1-3-6-10/h1-8H,9H2
InChIKeyCRGAGHBQCBIQPJ-UHFFFAOYSA-N
MW246.29 g/mol
LogP3.28
Rot. Bonds4

About 2-benzylsulfanyl-3-nitropyridine

2-benzylsulfanyl-3-nitropyridine (PubChem CID 507300) has the molecular formula C12H10N2O2S and a molecular weight of 246.29 g/mol. Its IUPAC name is 2-benzylsulfanyl-3-nitropyridine.

Molecular Properties

Compound Name2-benzylsulfanyl-3-nitropyridine
PubChem CID507300
Molecular FormulaC12H10N2O2S
Molecular Weight246.29 g/mol
Exact Mass246.05
IUPAC Name2-benzylsulfanyl-3-nitropyridine
SMILESO=[N+]([O-])c1cccnc1SCc1ccccc1
InChIInChI=1S/C12H10N2O2S/c15-14(16)11-7-4-8-13-12(11)17-9-10-5-2-1-3-6-10/h1-8H,9H2
InChIKeyCRGAGHBQCBIQPJ-UHFFFAOYSA-N
XLogP3.28
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 53.28
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-benzylsulfanyl-3-nitropyridine?
The IUPAC name of 2-benzylsulfanyl-3-nitropyridine (CID 507300) is 2-benzylsulfanyl-3-nitropyridine.
What is the SMILES notation for 2-benzylsulfanyl-3-nitropyridine?
The canonical SMILES for 2-benzylsulfanyl-3-nitropyridine is O=[N+]([O-])c1cccnc1SCc1ccccc1.
What is the InChIKey of 2-benzylsulfanyl-3-nitropyridine?
The InChIKey is CRGAGHBQCBIQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2S/c15-14(16)11-7-4-8-13-12(11)17-9-10-5-2-1-3-6-10/h1-8H,9H2.
What are the key properties of 2-benzylsulfanyl-3-nitropyridine?
2-benzylsulfanyl-3-nitropyridine has a molecular weight of 246.29 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-3-nitropyridine is sourced from PubChem (CID 507300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).