2-[(4-methylphenyl)methylsulfinylmethyl]-5-propoxy-1H-pyridin-4-one

C17H21NO3S — CID 123104840

IUPAC2-[(4-methylphenyl)methylsulfinylmethyl]-5-propoxy-1H-pyridin-4-one
SMILESCCCOc1c[nH]c(CS(=O)Cc2ccc(C)cc2)cc1=O
InChIInChI=1S/C17H21NO3S/c1-3-8-21-17-10-18-15(9-16(17)19)12-22(20)11-14-6-4-13(2)5-7-14/h4-7,9-10H,3,8,11-12H2,1-2H3,(H,18,19)
InChIKeySIDZKZZUPQSPQR-UHFFFAOYSA-N
MW319.43 g/mol
LogP2.92
Rot. Bonds7

About 2-[(4-methylphenyl)methylsulfinylmethyl]-5-propoxy-1H-pyridin-4-one

2-[(4-methylphenyl)methylsulfinylmethyl]-5-propoxy-1H-pyridin-4-one (PubChem CID 123104840) has the molecular formula C17H21NO3S and a molecular weight of 319.43 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methylsulfinylmethyl]-5-propoxy-1H-pyridin-4-one.

Molecular Properties

Compound Name2-[(4-methylphenyl)methylsulfinylmethyl]-5-propoxy-1H-pyridin-4-one
PubChem CID123104840
Molecular FormulaC17H21NO3S
Molecular Weight319.43 g/mol
Exact Mass319.12
IUPAC Name2-[(4-methylphenyl)methylsulfinylmethyl]-5-propoxy-1H-pyridin-4-one
SMILESCCCOc1c[nH]c(CS(=O)Cc2ccc(C)cc2)cc1=O
InChIInChI=1S/C17H21NO3S/c1-3-8-21-17-10-18-15(9-16(17)19)12-22(20)11-14-6-4-13(2)5-7-14/h4-7,9-10H,3,8,11-12H2,1-2H3,(H,18,19)
InChIKeySIDZKZZUPQSPQR-UHFFFAOYSA-N
XLogP2.92
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinylmethyl]benzoate
CID 123109216
2-[[2-(4-methylphenyl)-2-oxoethyl]sulfinylmethyl]-5-propoxy-1H-pyridin-4-one
CID 123123574
N-(4-methylphenyl)sulfonyl-2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]acetamide
CID 123123479
N-(2,5-dimethylphenyl)-2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]acetamide
CID 123123388
2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 123123391
4-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]butanamide
CID 123123608
2-(2-naphthalen-1-yloxyethylsulfinylmethyl)-5-propoxy-1H-pyridin-4-one
CID 123115968
2-[3-(4-chlorophenoxy)propylsulfinylmethyl]-5-propoxy-1H-pyridin-4-one
CID 123116864
2-(2-piperidin-1-ylethylsulfinylmethyl)-5-propoxy-1H-pyridin-4-one
CID 123120839
2-[[2-(4-bromophenyl)-2-oxoethyl]sulfinylmethyl]-5-propoxy-1H-pyridin-4-one
CID 123123579
methyl 4-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]butanoate
CID 123123593
N-(4-fluorophenyl)-2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]acetamide
CID 123123361

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methylsulfinylmethyl]-5-propoxy-1H-pyridin-4-one?
The IUPAC name of 2-[(4-methylphenyl)methylsulfinylmethyl]-5-propoxy-1H-pyridin-4-one (CID 123104840) is 2-[(4-methylphenyl)methylsulfinylmethyl]-5-propoxy-1H-pyridin-4-one.
What is the SMILES notation for 2-[(4-methylphenyl)methylsulfinylmethyl]-5-propoxy-1H-pyridin-4-one?
The canonical SMILES for 2-[(4-methylphenyl)methylsulfinylmethyl]-5-propoxy-1H-pyridin-4-one is CCCOc1c[nH]c(CS(=O)Cc2ccc(C)cc2)cc1=O.
What is the InChIKey of 2-[(4-methylphenyl)methylsulfinylmethyl]-5-propoxy-1H-pyridin-4-one?
The InChIKey is SIDZKZZUPQSPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3S/c1-3-8-21-17-10-18-15(9-16(17)19)12-22(20)11-14-6-4-13(2)5-7-14/h4-7,9-10H,3,8,11-12H2,1-2H3,(H,18,19).
What are the key properties of 2-[(4-methylphenyl)methylsulfinylmethyl]-5-propoxy-1H-pyridin-4-one?
2-[(4-methylphenyl)methylsulfinylmethyl]-5-propoxy-1H-pyridin-4-one has a molecular weight of 319.43 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methylsulfinylmethyl]-5-propoxy-1H-pyridin-4-one is sourced from PubChem (CID 123104840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).