3-isothiocyanato-1-(2-methoxyethyl)-5-(trifluoromethyl)pyridin-2-one

C10H9F3N2O2S — CID 157042442

IUPAC3-isothiocyanato-1-(2-methoxyethyl)-5-(trifluoromethyl)pyridin-2-one
SMILESCOCCn1cc(C(F)(F)F)cc(N=C=S)c1=O
InChIInChI=1S/C10H9F3N2O2S/c1-17-3-2-15-5-7(10(11,12)13)4-8(9(15)16)14-6-18/h4-5H,2-3H2,1H3
InChIKeyFMXCSUCMYXFQEP-UHFFFAOYSA-N
MW278.25 g/mol
LogP2.25
Rot. Bonds4

About 3-isothiocyanato-1-(2-methoxyethyl)-5-(trifluoromethyl)pyridin-2-one

3-isothiocyanato-1-(2-methoxyethyl)-5-(trifluoromethyl)pyridin-2-one (PubChem CID 157042442) has the molecular formula C10H9F3N2O2S and a molecular weight of 278.25 g/mol. Its IUPAC name is 3-isothiocyanato-1-(2-methoxyethyl)-5-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name3-isothiocyanato-1-(2-methoxyethyl)-5-(trifluoromethyl)pyridin-2-one
PubChem CID157042442
Molecular FormulaC10H9F3N2O2S
Molecular Weight278.25 g/mol
Exact Mass278.03
IUPAC Name3-isothiocyanato-1-(2-methoxyethyl)-5-(trifluoromethyl)pyridin-2-one
SMILESCOCCn1cc(C(F)(F)F)cc(N=C=S)c1=O
InChIInChI=1S/C10H9F3N2O2S/c1-17-3-2-15-5-7(10(11,12)13)4-8(9(15)16)14-6-18/h4-5H,2-3H2,1H3
InChIKeyFMXCSUCMYXFQEP-UHFFFAOYSA-N
XLogP2.25
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.25
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-isothiocyanato-1-(2-methoxyethyl)-5-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 3-isothiocyanato-1-(2-methoxyethyl)-5-(trifluoromethyl)pyridin-2-one (CID 157042442) is 3-isothiocyanato-1-(2-methoxyethyl)-5-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 3-isothiocyanato-1-(2-methoxyethyl)-5-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 3-isothiocyanato-1-(2-methoxyethyl)-5-(trifluoromethyl)pyridin-2-one is COCCn1cc(C(F)(F)F)cc(N=C=S)c1=O.
What is the InChIKey of 3-isothiocyanato-1-(2-methoxyethyl)-5-(trifluoromethyl)pyridin-2-one?
The InChIKey is FMXCSUCMYXFQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N2O2S/c1-17-3-2-15-5-7(10(11,12)13)4-8(9(15)16)14-6-18/h4-5H,2-3H2,1H3.
What are the key properties of 3-isothiocyanato-1-(2-methoxyethyl)-5-(trifluoromethyl)pyridin-2-one?
3-isothiocyanato-1-(2-methoxyethyl)-5-(trifluoromethyl)pyridin-2-one has a molecular weight of 278.25 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isothiocyanato-1-(2-methoxyethyl)-5-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 157042442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).