5-nitro-2-phenylsulfanyl-3-(trifluoromethyl)pyridine

C12H7F3N2O2S — CID 2727288

IUPAC5-nitro-2-phenylsulfanyl-3-(trifluoromethyl)pyridine
SMILESO=[N+]([O-])c1cnc(Sc2ccccc2)c(C(F)(F)F)c1
InChIInChI=1S/C12H7F3N2O2S/c13-12(14,15)10-6-8(17(18)19)7-16-11(10)20-9-4-2-1-3-5-9/h1-7H
InChIKeyDUZPGAIWLMTDBK-UHFFFAOYSA-N
MW300.26 g/mol
LogP4.16
Rot. Bonds3

About 5-nitro-2-phenylsulfanyl-3-(trifluoromethyl)pyridine

5-nitro-2-phenylsulfanyl-3-(trifluoromethyl)pyridine (PubChem CID 2727288) has the molecular formula C12H7F3N2O2S and a molecular weight of 300.26 g/mol. Its IUPAC name is 5-nitro-2-phenylsulfanyl-3-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name5-nitro-2-phenylsulfanyl-3-(trifluoromethyl)pyridine
PubChem CID2727288
Molecular FormulaC12H7F3N2O2S
Molecular Weight300.26 g/mol
Exact Mass300.02
IUPAC Name5-nitro-2-phenylsulfanyl-3-(trifluoromethyl)pyridine
SMILESO=[N+]([O-])c1cnc(Sc2ccccc2)c(C(F)(F)F)c1
InChIInChI=1S/C12H7F3N2O2S/c13-12(14,15)10-6-8(17(18)19)7-16-11(10)20-9-4-2-1-3-5-9/h1-7H
InChIKeyDUZPGAIWLMTDBK-UHFFFAOYSA-N
XLogP4.16
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.26
LogP ≤ 54.16
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-bromo-5-nitro-3-(trifluoromethyl)pyridine
CID 53486350
4-[(3-methyl-5-nitro-2-pyridinyl)sulfanyl]benzoic acid
CID 62477880
2-[4-cyano-3-(trifluoromethyl)phenyl]sulfanyl-5-nitropyridine-3-carboxamide
CID 133463753
N-[4-nitro-2-(trifluoromethyl)phenyl]-2-phenylsulfanylacetamide
CID 7821087
2-(chloromethyl)-5-nitro-3-(trifluoromethyl)pyridine
CID 131500572
N-(5-nitro-2-pyridinyl)-2-phenylsulfanylpyridin-3-amine
CID 45035606
2-benzylsulfanyl-3-methyl-5-nitropyridine
CID 67173438
2-cyano-2-[5-nitro-3-(trifluoromethyl)-2-pyridinyl]acetic acid
CID 90418242
N'-[4-nitro-2-(trifluoromethyl)phenyl]-N-phenylethane-1,2-diamine
CID 166210430
5-nitro-2-(trifluoromethyl)pyridine-3-thiol
CID 130923500
1-iodo-4-(4-nitrophenyl)sulfanyl-2-(trifluoromethyl)benzene
CID 91877782
4-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylbenzonitrile
CID 91878204

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-phenylsulfanyl-3-(trifluoromethyl)pyridine?
The IUPAC name of 5-nitro-2-phenylsulfanyl-3-(trifluoromethyl)pyridine (CID 2727288) is 5-nitro-2-phenylsulfanyl-3-(trifluoromethyl)pyridine.
What is the SMILES notation for 5-nitro-2-phenylsulfanyl-3-(trifluoromethyl)pyridine?
The canonical SMILES for 5-nitro-2-phenylsulfanyl-3-(trifluoromethyl)pyridine is O=[N+]([O-])c1cnc(Sc2ccccc2)c(C(F)(F)F)c1.
What is the InChIKey of 5-nitro-2-phenylsulfanyl-3-(trifluoromethyl)pyridine?
The InChIKey is DUZPGAIWLMTDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F3N2O2S/c13-12(14,15)10-6-8(17(18)19)7-16-11(10)20-9-4-2-1-3-5-9/h1-7H.
What are the key properties of 5-nitro-2-phenylsulfanyl-3-(trifluoromethyl)pyridine?
5-nitro-2-phenylsulfanyl-3-(trifluoromethyl)pyridine has a molecular weight of 300.26 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-phenylsulfanyl-3-(trifluoromethyl)pyridine is sourced from PubChem (CID 2727288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).