2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-3-nitropyridine

C13H11FN2O3S — CID 47458840

IUPAC2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-3-nitropyridine
SMILESCOc1ccc(F)cc1CSc1ncccc1[N+](=O)[O-]
InChIInChI=1S/C13H11FN2O3S/c1-19-12-5-4-10(14)7-9(12)8-20-13-11(16(17)18)3-2-6-15-13/h2-7H,8H2,1H3
InChIKeyDEVBRZBSSVVXJE-UHFFFAOYSA-N
MW294.31 g/mol
LogP3.43
Rot. Bonds5

About 2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-3-nitropyridine

2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-3-nitropyridine (PubChem CID 47458840) has the molecular formula C13H11FN2O3S and a molecular weight of 294.31 g/mol. Its IUPAC name is 2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-3-nitropyridine.

Molecular Properties

Compound Name2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-3-nitropyridine
PubChem CID47458840
Molecular FormulaC13H11FN2O3S
Molecular Weight294.31 g/mol
Exact Mass294.05
IUPAC Name2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-3-nitropyridine
SMILESCOc1ccc(F)cc1CSc1ncccc1[N+](=O)[O-]
InChIInChI=1S/C13H11FN2O3S/c1-19-12-5-4-10(14)7-9(12)8-20-13-11(16(17)18)3-2-6-15-13/h2-7H,8H2,1H3
InChIKeyDEVBRZBSSVVXJE-UHFFFAOYSA-N
XLogP3.43
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-[(2-chlorophenyl)methylsulfanyl]-3-nitropyridine
CID 133273785
2-(2-methoxyethylsulfanyl)-3-nitropyridine
CID 133275081
1-[4,5-dimethoxy-2-[(3-nitro-2-pyridinyl)disulfanyl]phenyl]-N-methylmethanamine
CID 59270325
2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-6-nitro-1,3-benzothiazole
CID 8916026
1-(4-fluoro-2-methoxyphenyl)-4-(3-nitro-2-pyridinyl)piperazine
CID 133315780
4-fluoro-1-methoxy-2-(2-nitrophenyl)benzene
CID 22147723
4-fluoro-2-methoxy-1-[(2-nitrophenyl)methyl]benzene
CID 122463913
2-(3-chloro-2-methylpropyl)sulfanyl-3-nitropyridine
CID 66103569
1-[4,5-dimethoxy-2-[(3-nitro-2-pyridinyl)disulfanyl]phenyl]-N-methylmethanamine;propane
CID 91182715
3-nitro-2-octylsulfanylpyridine
CID 174979790
2-(4-methoxyphenyl)sulfanyl-3-nitropyridine
CID 10563412
2-(5-fluoro-2-nitrophenoxy)pyridin-3-amine
CID 114051796

Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-3-nitropyridine?
The IUPAC name of 2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-3-nitropyridine (CID 47458840) is 2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-3-nitropyridine.
What is the SMILES notation for 2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-3-nitropyridine?
The canonical SMILES for 2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-3-nitropyridine is COc1ccc(F)cc1CSc1ncccc1[N+](=O)[O-].
What is the InChIKey of 2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-3-nitropyridine?
The InChIKey is DEVBRZBSSVVXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O3S/c1-19-12-5-4-10(14)7-9(12)8-20-13-11(16(17)18)3-2-6-15-13/h2-7H,8H2,1H3.
What are the key properties of 2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-3-nitropyridine?
2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-3-nitropyridine has a molecular weight of 294.31 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-3-nitropyridine is sourced from PubChem (CID 47458840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).