2-(4-methylphenyl)sulfanyl-5-nitropyridine

C12H10N2O2S — CID 2800116

IUPAC2-(4-methylphenyl)sulfanyl-5-nitropyridine
SMILESCc1ccc(Sc2ccc([N+](=O)[O-])cn2)cc1
InChIInChI=1S/C12H10N2O2S/c1-9-2-5-11(6-3-9)17-12-7-4-10(8-13-12)14(15)16/h2-8H,1H3
InChIKeyBEYXHJRPRSVFMI-UHFFFAOYSA-N
MW246.29 g/mol
LogP3.45
Rot. Bonds3

About 2-(4-methylphenyl)sulfanyl-5-nitropyridine

2-(4-methylphenyl)sulfanyl-5-nitropyridine (PubChem CID 2800116) has the molecular formula C12H10N2O2S and a molecular weight of 246.29 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfanyl-5-nitropyridine.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfanyl-5-nitropyridine
PubChem CID2800116
Molecular FormulaC12H10N2O2S
Molecular Weight246.29 g/mol
Exact Mass246.05
IUPAC Name2-(4-methylphenyl)sulfanyl-5-nitropyridine
SMILESCc1ccc(Sc2ccc([N+](=O)[O-])cn2)cc1
InChIInChI=1S/C12H10N2O2S/c1-9-2-5-11(6-3-9)17-12-7-4-10(8-13-12)14(15)16/h2-8H,1H3
InChIKeyBEYXHJRPRSVFMI-UHFFFAOYSA-N
XLogP3.45
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 53.45
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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Related Compounds

ethane;2-methylsulfanyl-5-nitropyridine
CID 142860412
6-(4-methylphenyl)sulfanyl-3-nitropyridin-2-amine
CID 79016523
2-fluoro-1-(4-methylphenyl)sulfanyl-4-nitrobenzene
CID 132550029
2-[(1-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridine
CID 15141761
5-bromo-2-(4-methylphenyl)sulfanylpyridine
CID 55219804
1-[2,6-di(propan-2-yl)phenyl]-3-[4-[(5-nitro-2-pyridinyl)sulfanyl]phenyl]urea
CID 42628964
2-(ethyldisulfanyl)-5-nitropyridine
CID 58752642
5-methyl-2-(4-methylsulfanylphenyl)sulfanylpyridine
CID 58990195
1-methyl-4-nitrobenzene;hydrofluoride
CID 174946488
1-nitro-4-(4-nitrophenyl)sulfanylbenzene
CID 14655
ethane;2-methyl-5-nitropyridine
CID 123657002
2-[(5-nitro-2-pyridinyl)sulfanyl]ethanol
CID 43385380

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfanyl-5-nitropyridine?
The IUPAC name of 2-(4-methylphenyl)sulfanyl-5-nitropyridine (CID 2800116) is 2-(4-methylphenyl)sulfanyl-5-nitropyridine.
What is the SMILES notation for 2-(4-methylphenyl)sulfanyl-5-nitropyridine?
The canonical SMILES for 2-(4-methylphenyl)sulfanyl-5-nitropyridine is Cc1ccc(Sc2ccc([N+](=O)[O-])cn2)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfanyl-5-nitropyridine?
The InChIKey is BEYXHJRPRSVFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2S/c1-9-2-5-11(6-3-9)17-12-7-4-10(8-13-12)14(15)16/h2-8H,1H3.
What are the key properties of 2-(4-methylphenyl)sulfanyl-5-nitropyridine?
2-(4-methylphenyl)sulfanyl-5-nitropyridine has a molecular weight of 246.29 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfanyl-5-nitropyridine is sourced from PubChem (CID 2800116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).