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

C6H3F3N2O2S — CID 130923500

IUPAC5-nitro-2-(trifluoromethyl)pyridine-3-thiol
SMILESO=[N+]([O-])c1cnc(C(F)(F)F)c(S)c1
InChIInChI=1S/C6H3F3N2O2S/c7-6(8,9)5-4(14)1-3(2-10-5)11(12)13/h1-2,14H
InChIKeyYMZJHVXZKBTHIP-UHFFFAOYSA-N
MW224.16 g/mol
LogP2.30
Rot. Bonds1

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

5-nitro-2-(trifluoromethyl)pyridine-3-thiol (PubChem CID 130923500) has the molecular formula C6H3F3N2O2S and a molecular weight of 224.16 g/mol. Its IUPAC name is 5-nitro-2-(trifluoromethyl)pyridine-3-thiol.

Molecular Properties

Compound Name5-nitro-2-(trifluoromethyl)pyridine-3-thiol
PubChem CID130923500
Molecular FormulaC6H3F3N2O2S
Molecular Weight224.16 g/mol
Exact Mass223.99
IUPAC Name5-nitro-2-(trifluoromethyl)pyridine-3-thiol
SMILESO=[N+]([O-])c1cnc(C(F)(F)F)c(S)c1
InChIInChI=1S/C6H3F3N2O2S/c7-6(8,9)5-4(14)1-3(2-10-5)11(12)13/h1-2,14H
InChIKeyYMZJHVXZKBTHIP-UHFFFAOYSA-N
XLogP2.30
TPSA56.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.16
LogP ≤ 52.30
H-Bond Donors ≤ 51
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[5-nitro-2-(trifluoromethyl)-3-pyridinyl]acetonitrile
CID 133096198
2-bromo-5-nitro-3-(trifluoromethyl)pyridine
CID 53486350
2-(chloromethyl)-5-nitro-3-(trifluoromethyl)pyridine
CID 131500572
3-fluoro-5-nitro-2-(2,2,2-trifluoroethoxy)pyridine
CID 161358659
3-bromo-5-nitro-2-(2,2,2-trifluoroethoxy)pyridine
CID 53407765
2-nitro-5-(trifluoromethyl)pyridine-3-thiol
CID 130982298
[5-nitro-6-(trifluoromethyl)-3-pyridinyl]methanol
CID 118818553
2-fluoro-5-nitropyridin-3-ol
CID 130057663
2-cyano-2-[5-nitro-3-(trifluoromethyl)-2-pyridinyl]acetic acid
CID 90418242
5-nitro-2-phenylsulfanyl-3-(trifluoromethyl)pyridine
CID 2727288
3-methyl-5-nitro-N-(3,3,3-trifluoropropyl)pyridin-2-amine
CID 55174948
2-chloro-5-nitro-3-(trichloromethyl)pyridine
CID 135050314

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-(trifluoromethyl)pyridine-3-thiol?
The IUPAC name of 5-nitro-2-(trifluoromethyl)pyridine-3-thiol (CID 130923500) is 5-nitro-2-(trifluoromethyl)pyridine-3-thiol.
What is the SMILES notation for 5-nitro-2-(trifluoromethyl)pyridine-3-thiol?
The canonical SMILES for 5-nitro-2-(trifluoromethyl)pyridine-3-thiol is O=[N+]([O-])c1cnc(C(F)(F)F)c(S)c1.
What is the InChIKey of 5-nitro-2-(trifluoromethyl)pyridine-3-thiol?
The InChIKey is YMZJHVXZKBTHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3F3N2O2S/c7-6(8,9)5-4(14)1-3(2-10-5)11(12)13/h1-2,14H.
What are the key properties of 5-nitro-2-(trifluoromethyl)pyridine-3-thiol?
5-nitro-2-(trifluoromethyl)pyridine-3-thiol has a molecular weight of 224.16 g/mol, XLogP of 2.30, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-(trifluoromethyl)pyridine-3-thiol is sourced from PubChem (CID 130923500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).