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

C6H3F3N2O2S — CID 130982298

IUPAC2-nitro-5-(trifluoromethyl)pyridine-3-thiol
SMILESO=[N+]([O-])c1ncc(C(F)(F)F)cc1S
InChIInChI=1S/C6H3F3N2O2S/c7-6(8,9)3-1-4(14)5(10-2-3)11(12)13/h1-2,14H
InChIKeyISLJVFMMDVMPPJ-UHFFFAOYSA-N
MW224.16 g/mol
LogP2.30
Rot. Bonds1

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

2-nitro-5-(trifluoromethyl)pyridine-3-thiol (PubChem CID 130982298) has the molecular formula C6H3F3N2O2S and a molecular weight of 224.16 g/mol. Its IUPAC name is 2-nitro-5-(trifluoromethyl)pyridine-3-thiol.

Molecular Properties

Compound Name2-nitro-5-(trifluoromethyl)pyridine-3-thiol
PubChem CID130982298
Molecular FormulaC6H3F3N2O2S
Molecular Weight224.16 g/mol
Exact Mass223.99
IUPAC Name2-nitro-5-(trifluoromethyl)pyridine-3-thiol
SMILESO=[N+]([O-])c1ncc(C(F)(F)F)cc1S
InChIInChI=1S/C6H3F3N2O2S/c7-6(8,9)3-1-4(14)5(10-2-3)11(12)13/h1-2,14H
InChIKeyISLJVFMMDVMPPJ-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-chloro-3-nitro-5-(trifluoromethyl)pyridine;phosphoryl trichloride
CID 158145766
2-methylsulfanyl-3-nitro-5-(trifluoromethyl)pyridine
CID 125116609
3-chloro-2-nitro-5-(trifluoromethyl)benzenethiol
CID 171007443
5-nitro-2-(trifluoromethyl)pyridine-3-thiol
CID 130923500
2-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]acetic acid
CID 118704084
2-methyl-2-[[3-nitro-5-(trifluoromethyl)-2-pyridinyl]amino]propan-1-ol
CID 70015455
3-(4-nitrophenyl)-5-(trifluoromethyl)pyridine
CID 169048289
2-[4-[(5-nitro-2-pyridinyl)oxy]phenoxy]-5-(trifluoromethyl)pyridine
CID 2741453
sodium 2-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]acetate
CID 139026452
3-(2-bromo-4-nitrophenyl)-5-(trifluoromethyl)pyridin-2-amine
CID 175749239
5-bromo-4-(difluoromethyl)-2-nitro-3-(trifluoromethyl)pyridine
CID 134675322
3-chloro-2-[(3-nitro-1,2,4-triazol-1-yl)methyl]-5-(trifluoromethyl)pyridine
CID 30773040

Frequently Asked Questions

What is the IUPAC name of 2-nitro-5-(trifluoromethyl)pyridine-3-thiol?
The IUPAC name of 2-nitro-5-(trifluoromethyl)pyridine-3-thiol (CID 130982298) is 2-nitro-5-(trifluoromethyl)pyridine-3-thiol.
What is the SMILES notation for 2-nitro-5-(trifluoromethyl)pyridine-3-thiol?
The canonical SMILES for 2-nitro-5-(trifluoromethyl)pyridine-3-thiol is O=[N+]([O-])c1ncc(C(F)(F)F)cc1S.
What is the InChIKey of 2-nitro-5-(trifluoromethyl)pyridine-3-thiol?
The InChIKey is ISLJVFMMDVMPPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3F3N2O2S/c7-6(8,9)3-1-4(14)5(10-2-3)11(12)13/h1-2,14H.
What are the key properties of 2-nitro-5-(trifluoromethyl)pyridine-3-thiol?
2-nitro-5-(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 2-nitro-5-(trifluoromethyl)pyridine-3-thiol is sourced from PubChem (CID 130982298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).