1-(5-sulfanylpentyl)-6-(trifluoromethyl)pyridin-2-one

C11H14F3NOS — CID 81319674

IUPAC1-(5-sulfanylpentyl)-6-(trifluoromethyl)pyridin-2-one
SMILESO=c1cccc(C(F)(F)F)n1CCCCCS
InChIInChI=1S/C11H14F3NOS/c12-11(13,14)9-5-4-6-10(16)15(9)7-2-1-3-8-17/h4-6,17H,1-3,7-8H2
InChIKeyYWVXWXCORWYVBP-UHFFFAOYSA-N
MW265.30 g/mol
LogP2.97
Rot. Bonds5

About 1-(5-sulfanylpentyl)-6-(trifluoromethyl)pyridin-2-one

1-(5-sulfanylpentyl)-6-(trifluoromethyl)pyridin-2-one (PubChem CID 81319674) has the molecular formula C11H14F3NOS and a molecular weight of 265.30 g/mol. Its IUPAC name is 1-(5-sulfanylpentyl)-6-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-(5-sulfanylpentyl)-6-(trifluoromethyl)pyridin-2-one
PubChem CID81319674
Molecular FormulaC11H14F3NOS
Molecular Weight265.30 g/mol
Exact Mass265.07
IUPAC Name1-(5-sulfanylpentyl)-6-(trifluoromethyl)pyridin-2-one
SMILESO=c1cccc(C(F)(F)F)n1CCCCCS
InChIInChI=1S/C11H14F3NOS/c12-11(13,14)9-5-4-6-10(16)15(9)7-2-1-3-8-17/h4-6,17H,1-3,7-8H2
InChIKeyYWVXWXCORWYVBP-UHFFFAOYSA-N
XLogP2.97
TPSA22.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.30
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-sulfanylpentyl)-6-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-(5-sulfanylpentyl)-6-(trifluoromethyl)pyridin-2-one (CID 81319674) is 1-(5-sulfanylpentyl)-6-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-(5-sulfanylpentyl)-6-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-(5-sulfanylpentyl)-6-(trifluoromethyl)pyridin-2-one is O=c1cccc(C(F)(F)F)n1CCCCCS.
What is the InChIKey of 1-(5-sulfanylpentyl)-6-(trifluoromethyl)pyridin-2-one?
The InChIKey is YWVXWXCORWYVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NOS/c12-11(13,14)9-5-4-6-10(16)15(9)7-2-1-3-8-17/h4-6,17H,1-3,7-8H2.
What are the key properties of 1-(5-sulfanylpentyl)-6-(trifluoromethyl)pyridin-2-one?
1-(5-sulfanylpentyl)-6-(trifluoromethyl)pyridin-2-one has a molecular weight of 265.30 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-sulfanylpentyl)-6-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 81319674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).