2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbothioic S-acid

C7H4F3NO2S — CID 130273478

IUPAC2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbothioic S-acid
SMILESO=C(S)c1ccc(C(F)(F)F)[nH]c1=O
InChIInChI=1S/C7H4F3NO2S/c8-7(9,10)4-2-1-3(6(13)14)5(12)11-4/h1-2H,(H,11,12)(H,13,14)
InChIKeyVZVKXOZSMOTYLX-UHFFFAOYSA-N
MW223.18 g/mol
LogP1.46
Rot. Bonds1

About 2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbothioic S-acid

2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbothioic S-acid (PubChem CID 130273478) has the molecular formula C7H4F3NO2S and a molecular weight of 223.18 g/mol. Its IUPAC name is 2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbothioic S-acid.

Molecular Properties

Compound Name2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbothioic S-acid
PubChem CID130273478
Molecular FormulaC7H4F3NO2S
Molecular Weight223.18 g/mol
Exact Mass222.99
IUPAC Name2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbothioic S-acid
SMILESO=C(S)c1ccc(C(F)(F)F)[nH]c1=O
InChIInChI=1S/C7H4F3NO2S/c8-7(9,10)4-2-1-3(6(13)14)5(12)11-4/h1-2H,(H,11,12)(H,13,14)
InChIKeyVZVKXOZSMOTYLX-UHFFFAOYSA-N
XLogP1.46
TPSA49.93 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.18
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-Hydroxy-6-(trifluoromethyl)nicotinamide
CID 2775114
6-(Difluoromethyl)-2-hydroxypyridine-3-carboxamide
CID 59828229
S-methyl 2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbothioate
CID 141630548
2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbothioamide
CID 79876709
2-(Difluoromethyl)-3-fluoro-6-hydroxypyridine-5-carboxamide
CID 118826252
5-amino-6-(difluoromethyl)-2-oxo-1H-pyridine-3-carboxamide
CID 130105136

Frequently Asked Questions

What is the IUPAC name of 2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbothioic S-acid?
The IUPAC name of 2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbothioic S-acid (CID 130273478) is 2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbothioic S-acid.
What is the SMILES notation for 2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbothioic S-acid?
The canonical SMILES for 2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbothioic S-acid is O=C(S)c1ccc(C(F)(F)F)[nH]c1=O.
What is the InChIKey of 2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbothioic S-acid?
The InChIKey is VZVKXOZSMOTYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F3NO2S/c8-7(9,10)4-2-1-3(6(13)14)5(12)11-4/h1-2H,(H,11,12)(H,13,14).
What are the key properties of 2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbothioic S-acid?
2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbothioic S-acid has a molecular weight of 223.18 g/mol, XLogP of 1.46, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbothioic S-acid is sourced from PubChem (CID 130273478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).