3-isothiocyanato-1-[(3R)-4-methoxyoxan-3-yl]-5-(trifluoromethyl)pyridin-2-one

C13H13F3N2O3S — CID 157042278

IUPAC3-isothiocyanato-1-[(3R)-4-methoxyoxan-3-yl]-5-(trifluoromethyl)pyridin-2-one
SMILESCOC1CCOC[C@H]1n1cc(C(F)(F)F)cc(N=C=S)c1=O
InChIInChI=1S/C13H13F3N2O3S/c1-20-11-2-3-21-6-10(11)18-5-8(13(14,15)16)4-9(12(18)19)17-7-22/h4-5,10-11H,2-3,6H2,1H3/t10-,11?/m1/s1
InChIKeyNLSLQOSOCRBZKH-NFJWQWPMSA-N
MW334.32 g/mol
LogP2.58
Rot. Bonds3

About 3-isothiocyanato-1-[(3R)-4-methoxyoxan-3-yl]-5-(trifluoromethyl)pyridin-2-one

3-isothiocyanato-1-[(3R)-4-methoxyoxan-3-yl]-5-(trifluoromethyl)pyridin-2-one (PubChem CID 157042278) has the molecular formula C13H13F3N2O3S and a molecular weight of 334.32 g/mol. Its IUPAC name is 3-isothiocyanato-1-[(3R)-4-methoxyoxan-3-yl]-5-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name3-isothiocyanato-1-[(3R)-4-methoxyoxan-3-yl]-5-(trifluoromethyl)pyridin-2-one
PubChem CID157042278
Molecular FormulaC13H13F3N2O3S
Molecular Weight334.32 g/mol
Exact Mass334.06
IUPAC Name3-isothiocyanato-1-[(3R)-4-methoxyoxan-3-yl]-5-(trifluoromethyl)pyridin-2-one
SMILESCOC1CCOC[C@H]1n1cc(C(F)(F)F)cc(N=C=S)c1=O
InChIInChI=1S/C13H13F3N2O3S/c1-20-11-2-3-21-6-10(11)18-5-8(13(14,15)16)4-9(12(18)19)17-7-22/h4-5,10-11H,2-3,6H2,1H3/t10-,11?/m1/s1
InChIKeyNLSLQOSOCRBZKH-NFJWQWPMSA-N
XLogP2.58
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.32
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-Amino-1-(4-methoxyoxan-3-yl)-5-(trifluoromethyl)pyridin-2-one
CID 157041573
3-isothiocyanato-1-[(3S,4R)-4-methoxyoxan-3-yl]-5-(trifluoromethyl)pyridin-2-one
CID 157041685
N-[1-[(3S,4R)-4-methoxyoxan-3-yl]-2-oxo-5-(trifluoromethyl)-3-pyridinyl]acetamide
CID 157041793
1-(4-Methoxyoxan-3-yl)-3-nitro-5-(trifluoromethyl)pyridin-2-one
CID 157042073
1-(1,4-Dioxan-2-ylmethyl)-3-isothiocyanato-5-(trifluoromethyl)pyridin-2-one
CID 157042361
3-Isothiocyanato-1-(3-morpholin-4-ylpropyl)-5-(trifluoromethyl)pyridin-2-one
CID 157042433
3-amino-1-[(3S,4R)-4-methoxyoxan-3-yl]-5-(trifluoromethyl)pyridin-2-one
CID 157042504
3-Amino-1-(oxan-3-yl)-5-(trifluoromethyl)pyridin-2-one
CID 164559543
3-Isothiocyanato-1-(oxolan-3-yl)-5-(trifluoromethyl)pyridin-2-one
CID 164559669
3-Isothiocyanato-1-(oxan-3-yl)-5-(trifluoromethyl)pyridin-2-one
CID 164559779
3-isothiocyanato-1-[(3R,4R)-4-methoxyoxan-3-yl]-5-(trifluoromethyl)pyridin-2-one
CID 166507269
1-[(3R,4R)-4-methoxyoxan-3-yl]-3-nitro-5-(trifluoromethyl)pyridin-2-one
CID 166507282

Frequently Asked Questions

What is the IUPAC name of 3-isothiocyanato-1-[(3R)-4-methoxyoxan-3-yl]-5-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 3-isothiocyanato-1-[(3R)-4-methoxyoxan-3-yl]-5-(trifluoromethyl)pyridin-2-one (CID 157042278) is 3-isothiocyanato-1-[(3R)-4-methoxyoxan-3-yl]-5-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 3-isothiocyanato-1-[(3R)-4-methoxyoxan-3-yl]-5-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 3-isothiocyanato-1-[(3R)-4-methoxyoxan-3-yl]-5-(trifluoromethyl)pyridin-2-one is COC1CCOC[C@H]1n1cc(C(F)(F)F)cc(N=C=S)c1=O.
What is the InChIKey of 3-isothiocyanato-1-[(3R)-4-methoxyoxan-3-yl]-5-(trifluoromethyl)pyridin-2-one?
The InChIKey is NLSLQOSOCRBZKH-NFJWQWPMSA-N. The full InChI is InChI=1S/C13H13F3N2O3S/c1-20-11-2-3-21-6-10(11)18-5-8(13(14,15)16)4-9(12(18)19)17-7-22/h4-5,10-11H,2-3,6H2,1H3/t10-,11?/m1/s1.
What are the key properties of 3-isothiocyanato-1-[(3R)-4-methoxyoxan-3-yl]-5-(trifluoromethyl)pyridin-2-one?
3-isothiocyanato-1-[(3R)-4-methoxyoxan-3-yl]-5-(trifluoromethyl)pyridin-2-one has a molecular weight of 334.32 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isothiocyanato-1-[(3R)-4-methoxyoxan-3-yl]-5-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 157042278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).