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

C7H5F3N2O2S — CID 125116609

IUPAC2-methylsulfanyl-3-nitro-5-(trifluoromethyl)pyridine
SMILESCSc1ncc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C7H5F3N2O2S/c1-15-6-5(12(13)14)2-4(3-11-6)7(8,9)10/h2-3H,1H3
InChIKeyUTAIBHKQLJDRTA-UHFFFAOYSA-N
MW238.19 g/mol
LogP2.73
Rot. Bonds2

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

2-methylsulfanyl-3-nitro-5-(trifluoromethyl)pyridine (PubChem CID 125116609) has the molecular formula C7H5F3N2O2S and a molecular weight of 238.19 g/mol. Its IUPAC name is 2-methylsulfanyl-3-nitro-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-methylsulfanyl-3-nitro-5-(trifluoromethyl)pyridine
PubChem CID125116609
Molecular FormulaC7H5F3N2O2S
Molecular Weight238.19 g/mol
Exact Mass238.00
IUPAC Name2-methylsulfanyl-3-nitro-5-(trifluoromethyl)pyridine
SMILESCSc1ncc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C7H5F3N2O2S/c1-15-6-5(12(13)14)2-4(3-11-6)7(8,9)10/h2-3H,1H3
InChIKeyUTAIBHKQLJDRTA-UHFFFAOYSA-N
XLogP2.73
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.19
LogP ≤ 52.73
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

ethane;6-methylsulfanyl-5-nitropyridine-3-carboxylic acid
CID 145294948
2-chloro-3-nitro-5-(trifluoromethyl)pyridine;phosphoryl trichloride
CID 158145766
2-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]acetic acid
CID 118704084
2-(5-bromo-4-nitropyrazol-1-yl)-3-fluoro-5-(trifluoromethyl)pyridine
CID 18689511
2-methyl-2-[[3-nitro-5-(trifluoromethyl)-2-pyridinyl]amino]propan-1-ol
CID 70015455
sodium 2-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]acetate
CID 139026452
1-fluoro-2-methyl-3-nitro-5-(trifluoromethyl)benzene
CID 171030388
2-nitro-5-(trifluoromethyl)pyridine-3-thiol
CID 130982298
ethyl 2-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]acetate
CID 121216107
2-ethylsulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene
CID 44589159
2-iodo-1,3-dinitro-5-(trifluoromethyl)benzene
CID 141165200
2-(methyldisulfanyl)-3,5-dinitropyridine
CID 129062070

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-3-nitro-5-(trifluoromethyl)pyridine?
The IUPAC name of 2-methylsulfanyl-3-nitro-5-(trifluoromethyl)pyridine (CID 125116609) is 2-methylsulfanyl-3-nitro-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-methylsulfanyl-3-nitro-5-(trifluoromethyl)pyridine?
The canonical SMILES for 2-methylsulfanyl-3-nitro-5-(trifluoromethyl)pyridine is CSc1ncc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 2-methylsulfanyl-3-nitro-5-(trifluoromethyl)pyridine?
The InChIKey is UTAIBHKQLJDRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3N2O2S/c1-15-6-5(12(13)14)2-4(3-11-6)7(8,9)10/h2-3H,1H3.
What are the key properties of 2-methylsulfanyl-3-nitro-5-(trifluoromethyl)pyridine?
2-methylsulfanyl-3-nitro-5-(trifluoromethyl)pyridine has a molecular weight of 238.19 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-3-nitro-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 125116609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).