2-benzylsulfanyl-3-methyl-5-nitropyridine

C13H12N2O2S — CID 67173438

IUPAC2-benzylsulfanyl-3-methyl-5-nitropyridine
SMILESCc1cc([N+](=O)[O-])cnc1SCc1ccccc1
InChIInChI=1S/C13H12N2O2S/c1-10-7-12(15(16)17)8-14-13(10)18-9-11-5-3-2-4-6-11/h2-8H,9H2,1H3
InChIKeyXTLZFKLCGWKQLY-UHFFFAOYSA-N
MW260.32 g/mol
LogP3.59
Rot. Bonds4

About 2-benzylsulfanyl-3-methyl-5-nitropyridine

2-benzylsulfanyl-3-methyl-5-nitropyridine (PubChem CID 67173438) has the molecular formula C13H12N2O2S and a molecular weight of 260.32 g/mol. Its IUPAC name is 2-benzylsulfanyl-3-methyl-5-nitropyridine.

Molecular Properties

Compound Name2-benzylsulfanyl-3-methyl-5-nitropyridine
PubChem CID67173438
Molecular FormulaC13H12N2O2S
Molecular Weight260.32 g/mol
Exact Mass260.06
IUPAC Name2-benzylsulfanyl-3-methyl-5-nitropyridine
SMILESCc1cc([N+](=O)[O-])cnc1SCc1ccccc1
InChIInChI=1S/C13H12N2O2S/c1-10-7-12(15(16)17)8-14-13(10)18-9-11-5-3-2-4-6-11/h2-8H,9H2,1H3
InChIKeyXTLZFKLCGWKQLY-UHFFFAOYSA-N
XLogP3.59
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 53.59
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-methyl-5-nitropyridine?
The IUPAC name of 2-benzylsulfanyl-3-methyl-5-nitropyridine (CID 67173438) is 2-benzylsulfanyl-3-methyl-5-nitropyridine.
What is the SMILES notation for 2-benzylsulfanyl-3-methyl-5-nitropyridine?
The canonical SMILES for 2-benzylsulfanyl-3-methyl-5-nitropyridine is Cc1cc([N+](=O)[O-])cnc1SCc1ccccc1.
What is the InChIKey of 2-benzylsulfanyl-3-methyl-5-nitropyridine?
The InChIKey is XTLZFKLCGWKQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2S/c1-10-7-12(15(16)17)8-14-13(10)18-9-11-5-3-2-4-6-11/h2-8H,9H2,1H3.
What are the key properties of 2-benzylsulfanyl-3-methyl-5-nitropyridine?
2-benzylsulfanyl-3-methyl-5-nitropyridine has a molecular weight of 260.32 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-3-methyl-5-nitropyridine is sourced from PubChem (CID 67173438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).