2-(3,5-difluorophenyl)sulfanyl-4-methyl-5-nitropyridine

C12H8F2N2O2S — CID 164944587

IUPAC2-(3,5-difluorophenyl)sulfanyl-4-methyl-5-nitropyridine
SMILESCc1cc(Sc2cc(F)cc(F)c2)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H8F2N2O2S/c1-7-2-12(15-6-11(7)16(17)18)19-10-4-8(13)3-9(14)5-10/h2-6H,1H3
InChIKeyFFESMZSFQQFOMC-UHFFFAOYSA-N
MW282.27 g/mol
LogP3.73
Rot. Bonds3

About 2-(3,5-difluorophenyl)sulfanyl-4-methyl-5-nitropyridine

2-(3,5-difluorophenyl)sulfanyl-4-methyl-5-nitropyridine (PubChem CID 164944587) has the molecular formula C12H8F2N2O2S and a molecular weight of 282.27 g/mol. Its IUPAC name is 2-(3,5-difluorophenyl)sulfanyl-4-methyl-5-nitropyridine.

Molecular Properties

Compound Name2-(3,5-difluorophenyl)sulfanyl-4-methyl-5-nitropyridine
PubChem CID164944587
Molecular FormulaC12H8F2N2O2S
Molecular Weight282.27 g/mol
Exact Mass282.03
IUPAC Name2-(3,5-difluorophenyl)sulfanyl-4-methyl-5-nitropyridine
SMILESCc1cc(Sc2cc(F)cc(F)c2)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H8F2N2O2S/c1-7-2-12(15-6-11(7)16(17)18)19-10-4-8(13)3-9(14)5-10/h2-6H,1H3
InChIKeyFFESMZSFQQFOMC-UHFFFAOYSA-N
XLogP3.73
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 53.73
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

2-[1-(2-fluorophenyl)ethylsulfanyl]-4-methyl-5-nitropyridine
CID 133343083
2-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]propan-1-ol
CID 115669183
[4-methyl-5-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-3-yl]methanol
CID 133385396
2-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid
CID 79174033
3-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]butan-1-ol
CID 79175859
4-bromo-2-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]benzoic acid
CID 115382260
4-methyl-5-nitro-2-(trifluoromethyl)pyridine
CID 53414275
1-(4-methyl-5-nitro-2-pyridinyl)ethanone
CID 59855834
4-methyl-5-nitro-2-[[5-pyridin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine
CID 133329054
4-fluoro-3-[(5-methyl-4-nitro-2-pyridinyl)sulfanyl]benzoic acid
CID 83270092
2-(2,3-difluorophenoxy)-4-methyl-5-nitropyridine
CID 133329231
2-(2,3-difluorophenyl)-4-methyl-5-nitropyridine
CID 170837722

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-difluorophenyl)sulfanyl-4-methyl-5-nitropyridine?
The IUPAC name of 2-(3,5-difluorophenyl)sulfanyl-4-methyl-5-nitropyridine (CID 164944587) is 2-(3,5-difluorophenyl)sulfanyl-4-methyl-5-nitropyridine.
What is the SMILES notation for 2-(3,5-difluorophenyl)sulfanyl-4-methyl-5-nitropyridine?
The canonical SMILES for 2-(3,5-difluorophenyl)sulfanyl-4-methyl-5-nitropyridine is Cc1cc(Sc2cc(F)cc(F)c2)ncc1[N+](=O)[O-].
What is the InChIKey of 2-(3,5-difluorophenyl)sulfanyl-4-methyl-5-nitropyridine?
The InChIKey is FFESMZSFQQFOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F2N2O2S/c1-7-2-12(15-6-11(7)16(17)18)19-10-4-8(13)3-9(14)5-10/h2-6H,1H3.
What are the key properties of 2-(3,5-difluorophenyl)sulfanyl-4-methyl-5-nitropyridine?
2-(3,5-difluorophenyl)sulfanyl-4-methyl-5-nitropyridine has a molecular weight of 282.27 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-difluorophenyl)sulfanyl-4-methyl-5-nitropyridine is sourced from PubChem (CID 164944587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).