4-[(3,5-dimethylphenyl)methylsulfinylmethyl]-1-methylpyridin-2-one

C16H19NO2S — CID 102554444

IUPAC4-[(3,5-dimethylphenyl)methylsulfinylmethyl]-1-methylpyridin-2-one
SMILESCc1cc(C)cc(CS(=O)Cc2ccn(C)c(=O)c2)c1
InChIInChI=1S/C16H19NO2S/c1-12-6-13(2)8-15(7-12)11-20(19)10-14-4-5-17(3)16(18)9-14/h4-9H,10-11H2,1-3H3
InChIKeyCZFKDWZUGQBHRN-UHFFFAOYSA-N
MW289.40 g/mol
LogP2.45
Rot. Bonds4

About 4-[(3,5-dimethylphenyl)methylsulfinylmethyl]-1-methylpyridin-2-one

4-[(3,5-dimethylphenyl)methylsulfinylmethyl]-1-methylpyridin-2-one (PubChem CID 102554444) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is 4-[(3,5-dimethylphenyl)methylsulfinylmethyl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name4-[(3,5-dimethylphenyl)methylsulfinylmethyl]-1-methylpyridin-2-one
PubChem CID102554444
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC Name4-[(3,5-dimethylphenyl)methylsulfinylmethyl]-1-methylpyridin-2-one
SMILESCc1cc(C)cc(CS(=O)Cc2ccn(C)c(=O)c2)c1
InChIInChI=1S/C16H19NO2S/c1-12-6-13(2)8-15(7-12)11-20(19)10-14-4-5-17(3)16(18)9-14/h4-9H,10-11H2,1-3H3
InChIKeyCZFKDWZUGQBHRN-UHFFFAOYSA-N
XLogP2.45
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethylphenyl)methylsulfinylmethyl]-1-methylpyridin-2-one?
The IUPAC name of 4-[(3,5-dimethylphenyl)methylsulfinylmethyl]-1-methylpyridin-2-one (CID 102554444) is 4-[(3,5-dimethylphenyl)methylsulfinylmethyl]-1-methylpyridin-2-one.
What is the SMILES notation for 4-[(3,5-dimethylphenyl)methylsulfinylmethyl]-1-methylpyridin-2-one?
The canonical SMILES for 4-[(3,5-dimethylphenyl)methylsulfinylmethyl]-1-methylpyridin-2-one is Cc1cc(C)cc(CS(=O)Cc2ccn(C)c(=O)c2)c1.
What is the InChIKey of 4-[(3,5-dimethylphenyl)methylsulfinylmethyl]-1-methylpyridin-2-one?
The InChIKey is CZFKDWZUGQBHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S/c1-12-6-13(2)8-15(7-12)11-20(19)10-14-4-5-17(3)16(18)9-14/h4-9H,10-11H2,1-3H3.
What are the key properties of 4-[(3,5-dimethylphenyl)methylsulfinylmethyl]-1-methylpyridin-2-one?
4-[(3,5-dimethylphenyl)methylsulfinylmethyl]-1-methylpyridin-2-one has a molecular weight of 289.40 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethylphenyl)methylsulfinylmethyl]-1-methylpyridin-2-one is sourced from PubChem (CID 102554444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).