1-(disulfanyl)-3-(trifluoromethoxy)pyridin-2-one

C6H4F3NO2S2 — CID 175619856

IUPAC1-(disulfanyl)-3-(trifluoromethoxy)pyridin-2-one
SMILESO=c1c(OC(F)(F)F)cccn1SS
InChIInChI=1S/C6H4F3NO2S2/c7-6(8,9)12-4-2-1-3-10(14-13)5(4)11/h1-3,13H
InChIKeyKPKJZDQHBZYCAF-UHFFFAOYSA-N
MW243.23 g/mol
LogP2.09
Rot. Bonds2

About 1-(disulfanyl)-3-(trifluoromethoxy)pyridin-2-one

1-(disulfanyl)-3-(trifluoromethoxy)pyridin-2-one (PubChem CID 175619856) has the molecular formula C6H4F3NO2S2 and a molecular weight of 243.23 g/mol. Its IUPAC name is 1-(disulfanyl)-3-(trifluoromethoxy)pyridin-2-one.

Molecular Properties

Compound Name1-(disulfanyl)-3-(trifluoromethoxy)pyridin-2-one
PubChem CID175619856
Molecular FormulaC6H4F3NO2S2
Molecular Weight243.23 g/mol
Exact Mass242.96
IUPAC Name1-(disulfanyl)-3-(trifluoromethoxy)pyridin-2-one
SMILESO=c1c(OC(F)(F)F)cccn1SS
InChIInChI=1S/C6H4F3NO2S2/c7-6(8,9)12-4-2-1-3-10(14-13)5(4)11/h1-3,13H
InChIKeyKPKJZDQHBZYCAF-UHFFFAOYSA-N
XLogP2.09
TPSA31.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.23
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(disulfanyl)-3-methoxypyridin-2-one
CID 175619878
1-(disulfanyl)-2-(trifluoromethoxy)benzene
CID 123879535
1-(trifluoromethoxy)-2-[2-(trifluoromethoxy)phenyl]benzene
CID 18785200
O-[2-(trifluoromethoxy)phenyl]hydroxylamine;hydrochloride
CID 162421871
2-(trifluoromethoxy)aniline;dihydrochloride
CID 69022411
2-fluoro-1-[(2-methylpropan-2-yl)oxy]-3-(trifluoromethoxy)benzene
CID 118333609
1-methyl-2-(trifluoromethoxy)benzene
CID 159717363
2-(trifluoromethoxy)benzenethiolate
CID 6933712
1,8-bis(trifluoromethoxy)naphthalene
CID 118813409
ethane;1-ethyl-2-(trifluoromethoxy)benzene
CID 177219375
2-(trifluoromethoxy)-N-[2-(trifluoromethoxy)phenyl]aniline
CID 87491554
S-[2-(trifluoromethoxy)phenyl] ethanethioate
CID 125471117

Frequently Asked Questions

What is the IUPAC name of 1-(disulfanyl)-3-(trifluoromethoxy)pyridin-2-one?
The IUPAC name of 1-(disulfanyl)-3-(trifluoromethoxy)pyridin-2-one (CID 175619856) is 1-(disulfanyl)-3-(trifluoromethoxy)pyridin-2-one.
What is the SMILES notation for 1-(disulfanyl)-3-(trifluoromethoxy)pyridin-2-one?
The canonical SMILES for 1-(disulfanyl)-3-(trifluoromethoxy)pyridin-2-one is O=c1c(OC(F)(F)F)cccn1SS.
What is the InChIKey of 1-(disulfanyl)-3-(trifluoromethoxy)pyridin-2-one?
The InChIKey is KPKJZDQHBZYCAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F3NO2S2/c7-6(8,9)12-4-2-1-3-10(14-13)5(4)11/h1-3,13H.
What are the key properties of 1-(disulfanyl)-3-(trifluoromethoxy)pyridin-2-one?
1-(disulfanyl)-3-(trifluoromethoxy)pyridin-2-one has a molecular weight of 243.23 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(disulfanyl)-3-(trifluoromethoxy)pyridin-2-one is sourced from PubChem (CID 175619856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).