1-methyl-3-prop-2-enylsulfanyl-5-[3-(trifluoromethyl)phenyl]pyridin-4-one

C16H14F3NOS — CID 12879250

IUPAC1-methyl-3-prop-2-enylsulfanyl-5-[3-(trifluoromethyl)phenyl]pyridin-4-one
SMILESC=CCSc1cn(C)cc(-c2cccc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C16H14F3NOS/c1-3-7-22-14-10-20(2)9-13(15(14)21)11-5-4-6-12(8-11)16(17,18)19/h3-6,8-10H,1,7H2,2H3
InChIKeyZABRAZBERZKHRK-UHFFFAOYSA-N
MW325.36 g/mol
LogP4.35
Rot. Bonds4

About 1-methyl-3-prop-2-enylsulfanyl-5-[3-(trifluoromethyl)phenyl]pyridin-4-one

1-methyl-3-prop-2-enylsulfanyl-5-[3-(trifluoromethyl)phenyl]pyridin-4-one (PubChem CID 12879250) has the molecular formula C16H14F3NOS and a molecular weight of 325.36 g/mol. Its IUPAC name is 1-methyl-3-prop-2-enylsulfanyl-5-[3-(trifluoromethyl)phenyl]pyridin-4-one.

Molecular Properties

Compound Name1-methyl-3-prop-2-enylsulfanyl-5-[3-(trifluoromethyl)phenyl]pyridin-4-one
PubChem CID12879250
Molecular FormulaC16H14F3NOS
Molecular Weight325.36 g/mol
Exact Mass325.07
IUPAC Name1-methyl-3-prop-2-enylsulfanyl-5-[3-(trifluoromethyl)phenyl]pyridin-4-one
SMILESC=CCSc1cn(C)cc(-c2cccc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C16H14F3NOS/c1-3-7-22-14-10-20(2)9-13(15(14)21)11-5-4-6-12(8-11)16(17,18)19/h3-6,8-10H,1,7H2,2H3
InChIKeyZABRAZBERZKHRK-UHFFFAOYSA-N
XLogP4.35
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-prop-2-enylsulfanyl-5-[3-(trifluoromethyl)phenyl]pyridin-4-one?
The IUPAC name of 1-methyl-3-prop-2-enylsulfanyl-5-[3-(trifluoromethyl)phenyl]pyridin-4-one (CID 12879250) is 1-methyl-3-prop-2-enylsulfanyl-5-[3-(trifluoromethyl)phenyl]pyridin-4-one.
What is the SMILES notation for 1-methyl-3-prop-2-enylsulfanyl-5-[3-(trifluoromethyl)phenyl]pyridin-4-one?
The canonical SMILES for 1-methyl-3-prop-2-enylsulfanyl-5-[3-(trifluoromethyl)phenyl]pyridin-4-one is C=CCSc1cn(C)cc(-c2cccc(C(F)(F)F)c2)c1=O.
What is the InChIKey of 1-methyl-3-prop-2-enylsulfanyl-5-[3-(trifluoromethyl)phenyl]pyridin-4-one?
The InChIKey is ZABRAZBERZKHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NOS/c1-3-7-22-14-10-20(2)9-13(15(14)21)11-5-4-6-12(8-11)16(17,18)19/h3-6,8-10H,1,7H2,2H3.
What are the key properties of 1-methyl-3-prop-2-enylsulfanyl-5-[3-(trifluoromethyl)phenyl]pyridin-4-one?
1-methyl-3-prop-2-enylsulfanyl-5-[3-(trifluoromethyl)phenyl]pyridin-4-one has a molecular weight of 325.36 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-prop-2-enylsulfanyl-5-[3-(trifluoromethyl)phenyl]pyridin-4-one is sourced from PubChem (CID 12879250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).