3-isothiocyanato-1-propan-2-yl-5-(trifluoromethyl)pyridin-2-one

C10H9F3N2OS — CID 164558654

IUPAC3-isothiocyanato-1-propan-2-yl-5-(trifluoromethyl)pyridin-2-one
SMILESCC(C)n1cc(C(F)(F)F)cc(N=C=S)c1=O
InChIInChI=1S/C10H9F3N2OS/c1-6(2)15-4-7(10(11,12)13)3-8(9(15)16)14-5-17/h3-4,6H,1-2H3
InChIKeyQNOZNWFZLKDFKG-UHFFFAOYSA-N
MW262.26 g/mol
LogP3.18
Rot. Bonds2

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

3-isothiocyanato-1-propan-2-yl-5-(trifluoromethyl)pyridin-2-one (PubChem CID 164558654) has the molecular formula C10H9F3N2OS and a molecular weight of 262.26 g/mol. Its IUPAC name is 3-isothiocyanato-1-propan-2-yl-5-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name3-isothiocyanato-1-propan-2-yl-5-(trifluoromethyl)pyridin-2-one
PubChem CID164558654
Molecular FormulaC10H9F3N2OS
Molecular Weight262.26 g/mol
Exact Mass262.04
IUPAC Name3-isothiocyanato-1-propan-2-yl-5-(trifluoromethyl)pyridin-2-one
SMILESCC(C)n1cc(C(F)(F)F)cc(N=C=S)c1=O
InChIInChI=1S/C10H9F3N2OS/c1-6(2)15-4-7(10(11,12)13)3-8(9(15)16)14-5-17/h3-4,6H,1-2H3
InChIKeyQNOZNWFZLKDFKG-UHFFFAOYSA-N
XLogP3.18
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-propan-2-yl-5-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 3-isothiocyanato-1-propan-2-yl-5-(trifluoromethyl)pyridin-2-one (CID 164558654) is 3-isothiocyanato-1-propan-2-yl-5-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 3-isothiocyanato-1-propan-2-yl-5-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 3-isothiocyanato-1-propan-2-yl-5-(trifluoromethyl)pyridin-2-one is CC(C)n1cc(C(F)(F)F)cc(N=C=S)c1=O.
What is the InChIKey of 3-isothiocyanato-1-propan-2-yl-5-(trifluoromethyl)pyridin-2-one?
The InChIKey is QNOZNWFZLKDFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N2OS/c1-6(2)15-4-7(10(11,12)13)3-8(9(15)16)14-5-17/h3-4,6H,1-2H3.
What are the key properties of 3-isothiocyanato-1-propan-2-yl-5-(trifluoromethyl)pyridin-2-one?
3-isothiocyanato-1-propan-2-yl-5-(trifluoromethyl)pyridin-2-one has a molecular weight of 262.26 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isothiocyanato-1-propan-2-yl-5-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 164558654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).