1-ethyl-6-(4-propan-2-ylphenyl)-3-(sulfanylmethyl)pyridin-2-one

C17H21NOS — CID 82520429

IUPAC1-ethyl-6-(4-propan-2-ylphenyl)-3-(sulfanylmethyl)pyridin-2-one
SMILESCCn1c(-c2ccc(C(C)C)cc2)ccc(CS)c1=O
InChIInChI=1S/C17H21NOS/c1-4-18-16(10-9-15(11-20)17(18)19)14-7-5-13(6-8-14)12(2)3/h5-10,12,20H,4,11H2,1-3H3
InChIKeyWMBFEHLZDOEBOE-UHFFFAOYSA-N
MW287.43 g/mol
LogP4.09
Rot. Bonds4

About 1-ethyl-6-(4-propan-2-ylphenyl)-3-(sulfanylmethyl)pyridin-2-one

1-ethyl-6-(4-propan-2-ylphenyl)-3-(sulfanylmethyl)pyridin-2-one (PubChem CID 82520429) has the molecular formula C17H21NOS and a molecular weight of 287.43 g/mol. Its IUPAC name is 1-ethyl-6-(4-propan-2-ylphenyl)-3-(sulfanylmethyl)pyridin-2-one.

Molecular Properties

Compound Name1-ethyl-6-(4-propan-2-ylphenyl)-3-(sulfanylmethyl)pyridin-2-one
PubChem CID82520429
Molecular FormulaC17H21NOS
Molecular Weight287.43 g/mol
Exact Mass287.13
IUPAC Name1-ethyl-6-(4-propan-2-ylphenyl)-3-(sulfanylmethyl)pyridin-2-one
SMILESCCn1c(-c2ccc(C(C)C)cc2)ccc(CS)c1=O
InChIInChI=1S/C17H21NOS/c1-4-18-16(10-9-15(11-20)17(18)19)14-7-5-13(6-8-14)12(2)3/h5-10,12,20H,4,11H2,1-3H3
InChIKeyWMBFEHLZDOEBOE-UHFFFAOYSA-N
XLogP4.09
TPSA22.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(1-aminoethyl)-1-ethyl-6-(4-propan-2-ylphenyl)pyridin-2-one
CID 82520425
1-ethyl-2-oxo-6-(4-propan-2-ylphenyl)pyridine-3-carbaldehyde
CID 82520438
6-(4-ethylphenyl)-1-propyl-3-(sulfanylmethyl)pyridin-2-one
CID 82520594
3-(aminomethyl)-6-(4-bromophenyl)-1-ethylpyridin-2-one
CID 82519188
1-butan-2-yl-3-(hydroxymethyl)-6-(4-propan-2-ylphenyl)pyridin-2-one
CID 82520385
2-methyl-5-(4-propan-2-ylphenyl)-1-propylpyrrole
CID 82084768
6-(4-chlorophenyl)-3-(hydroxymethyl)-1-(2-methylpropyl)pyridin-2-one
CID 82519259
6-(3-chloro-4-methoxyphenyl)-1-ethyl-3-(hydroxymethyl)pyridin-2-one
CID 82517171
6-(4-propan-2-ylphenyl)-2-propyl-4-(sulfanylmethyl)pyridazin-3-one
CID 82446660
6-(4-chlorophenyl)-3-(hydroxymethyl)-1-propylpyridin-2-one
CID 82519305
2-[6-(3-chloro-4-methoxyphenyl)-1-ethyl-2-oxo-3-pyridinyl]acetonitrile
CID 82517166
3-amino-6-(3,4-dichlorophenyl)-1-ethylpyridin-2-one
CID 82466961

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6-(4-propan-2-ylphenyl)-3-(sulfanylmethyl)pyridin-2-one?
The IUPAC name of 1-ethyl-6-(4-propan-2-ylphenyl)-3-(sulfanylmethyl)pyridin-2-one (CID 82520429) is 1-ethyl-6-(4-propan-2-ylphenyl)-3-(sulfanylmethyl)pyridin-2-one.
What is the SMILES notation for 1-ethyl-6-(4-propan-2-ylphenyl)-3-(sulfanylmethyl)pyridin-2-one?
The canonical SMILES for 1-ethyl-6-(4-propan-2-ylphenyl)-3-(sulfanylmethyl)pyridin-2-one is CCn1c(-c2ccc(C(C)C)cc2)ccc(CS)c1=O.
What is the InChIKey of 1-ethyl-6-(4-propan-2-ylphenyl)-3-(sulfanylmethyl)pyridin-2-one?
The InChIKey is WMBFEHLZDOEBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NOS/c1-4-18-16(10-9-15(11-20)17(18)19)14-7-5-13(6-8-14)12(2)3/h5-10,12,20H,4,11H2,1-3H3.
What are the key properties of 1-ethyl-6-(4-propan-2-ylphenyl)-3-(sulfanylmethyl)pyridin-2-one?
1-ethyl-6-(4-propan-2-ylphenyl)-3-(sulfanylmethyl)pyridin-2-one has a molecular weight of 287.43 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-(4-propan-2-ylphenyl)-3-(sulfanylmethyl)pyridin-2-one is sourced from PubChem (CID 82520429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).