3-(trifluoromethoxy)-1H-pyridine-2-thione

C6H4F3NOS — CID 75530503

IUPAC3-(trifluoromethoxy)-1H-pyridine-2-thione
SMILESFC(F)(F)Oc1ccc[nH]c1=S
InChIInChI=1S/C6H4F3NOS/c7-6(8,9)11-4-2-1-3-10-5(4)12/h1-3H,(H,10,12)
InChIKeyMRCZOOKSIZVPIZ-UHFFFAOYSA-N
MW195.17 g/mol
LogP2.64
Rot. Bonds1

About 3-(trifluoromethoxy)-1H-pyridine-2-thione

3-(trifluoromethoxy)-1H-pyridine-2-thione (PubChem CID 75530503) has the molecular formula C6H4F3NOS and a molecular weight of 195.17 g/mol. Its IUPAC name is 3-(trifluoromethoxy)-1H-pyridine-2-thione.

Molecular Properties

Compound Name3-(trifluoromethoxy)-1H-pyridine-2-thione
PubChem CID75530503
Molecular FormulaC6H4F3NOS
Molecular Weight195.17 g/mol
Exact Mass195.00
IUPAC Name3-(trifluoromethoxy)-1H-pyridine-2-thione
SMILESFC(F)(F)Oc1ccc[nH]c1=S
InChIInChI=1S/C6H4F3NOS/c7-6(8,9)11-4-2-1-3-10-5(4)12/h1-3H,(H,10,12)
InChIKeyMRCZOOKSIZVPIZ-UHFFFAOYSA-N
XLogP2.64
TPSA25.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.17
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(trifluoromethoxy)phenyl]-1H-imidazole-2-thione
CID 43148468
1-(trifluoromethoxy)-2-[2-(trifluoromethoxy)phenyl]benzene
CID 18785200
CID 142546618
CID 142546618
5-(trifluoromethoxy)-1H-pyridine-2-thione
CID 119083472
1-methyl-2-(trifluoromethoxy)benzene
CID 159717363
2-(trifluoromethoxy)benzenethiolate
CID 6933712
1,8-bis(trifluoromethoxy)naphthalene
CID 118813409
2-(trifluoromethoxy)aniline;dihydrochloride
CID 69022411
2-(trifluoromethoxy)-N-[2-(trifluoromethoxy)phenyl]aniline
CID 87491554
O-[2-(trifluoromethoxy)phenyl]hydroxylamine;hydrochloride
CID 162421871
5,6-dimethyl-3-[2-(trifluoromethoxy)phenyl]-1H-pyrazine-2-thione
CID 106514817
6-[2-(trifluoromethoxy)phenyl]-1H-pyrimidine-2-thione
CID 106514791

Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethoxy)-1H-pyridine-2-thione?
The IUPAC name of 3-(trifluoromethoxy)-1H-pyridine-2-thione (CID 75530503) is 3-(trifluoromethoxy)-1H-pyridine-2-thione.
What is the SMILES notation for 3-(trifluoromethoxy)-1H-pyridine-2-thione?
The canonical SMILES for 3-(trifluoromethoxy)-1H-pyridine-2-thione is FC(F)(F)Oc1ccc[nH]c1=S.
What is the InChIKey of 3-(trifluoromethoxy)-1H-pyridine-2-thione?
The InChIKey is MRCZOOKSIZVPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F3NOS/c7-6(8,9)11-4-2-1-3-10-5(4)12/h1-3H,(H,10,12).
What are the key properties of 3-(trifluoromethoxy)-1H-pyridine-2-thione?
3-(trifluoromethoxy)-1H-pyridine-2-thione has a molecular weight of 195.17 g/mol, XLogP of 2.64, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethoxy)-1H-pyridine-2-thione is sourced from PubChem (CID 75530503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).