2-[(4-chlorophenyl)sulfanylmethyl]-5-[(4-methoxyphenyl)methoxy]pyran-4-one

C20H17ClO4S — CID 138542850

IUPAC2-[(4-chlorophenyl)sulfanylmethyl]-5-[(4-methoxyphenyl)methoxy]pyran-4-one
SMILESCOc1ccc(COc2coc(CSc3ccc(Cl)cc3)cc2=O)cc1
InChIInChI=1S/C20H17ClO4S/c1-23-16-6-2-14(3-7-16)11-25-20-12-24-17(10-19(20)22)13-26-18-8-4-15(21)5-9-18/h2-10,12H,11,13H2,1H3
InChIKeyJQNMDFJYOMPVBC-UHFFFAOYSA-N
MW388.87 g/mol
LogP5.17
Rot. Bonds7

About 2-[(4-chlorophenyl)sulfanylmethyl]-5-[(4-methoxyphenyl)methoxy]pyran-4-one

2-[(4-chlorophenyl)sulfanylmethyl]-5-[(4-methoxyphenyl)methoxy]pyran-4-one (PubChem CID 138542850) has the molecular formula C20H17ClO4S and a molecular weight of 388.87 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)sulfanylmethyl]-5-[(4-methoxyphenyl)methoxy]pyran-4-one.

Molecular Properties

Compound Name2-[(4-chlorophenyl)sulfanylmethyl]-5-[(4-methoxyphenyl)methoxy]pyran-4-one
PubChem CID138542850
Molecular FormulaC20H17ClO4S
Molecular Weight388.87 g/mol
Exact Mass388.05
IUPAC Name2-[(4-chlorophenyl)sulfanylmethyl]-5-[(4-methoxyphenyl)methoxy]pyran-4-one
SMILESCOc1ccc(COc2coc(CSc3ccc(Cl)cc3)cc2=O)cc1
InChIInChI=1S/C20H17ClO4S/c1-23-16-6-2-14(3-7-16)11-25-20-12-24-17(10-19(20)22)13-26-18-8-4-15(21)5-9-18/h2-10,12H,11,13H2,1H3
InChIKeyJQNMDFJYOMPVBC-UHFFFAOYSA-N
XLogP5.17
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.87
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(chloromethyl)-5-[(4-chlorophenyl)methoxy]pyran-4-one
CID 82063981
5-[(4-methoxyphenyl)methoxy]-2-(prop-2-enoxymethyl)pyran-4-one
CID 10614293
4-[(4-methoxyphenyl)sulfanylmethyl]-1,3-dioxol-2-one
CID 21289554
5-[(4-chlorophenyl)methoxy]-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]pyran-4-one
CID 16803006
2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-[(4-methylphenyl)methoxy]pyran-4-one
CID 7178463
5-[(4-methylphenyl)methoxy]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyran-4-one
CID 16800619
5-[(4-methoxyphenyl)sulfanylmethyl]furan-3-carbohydrazide
CID 63580433
(4-oxo-5-phenylmethoxypyran-2-yl)methyl 4-chlorobenzenesulfonate
CID 84563806
2-[(4-chlorophenyl)methoxy]-4-methoxybenzoic acid
CID 20991387
2-(4-acetylpiperazine-1-carbonyl)-5-[(4-chlorophenyl)methoxy]pyran-4-one
CID 42227134
2-[5-chloro-2-[(4-methoxyphenyl)methoxy]phenyl]acetic acid
CID 139026989
2-(aminomethyl)-5-[3-(4-chlorophenoxy)propoxy]pyran-4-one
CID 82064039

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)sulfanylmethyl]-5-[(4-methoxyphenyl)methoxy]pyran-4-one?
The IUPAC name of 2-[(4-chlorophenyl)sulfanylmethyl]-5-[(4-methoxyphenyl)methoxy]pyran-4-one (CID 138542850) is 2-[(4-chlorophenyl)sulfanylmethyl]-5-[(4-methoxyphenyl)methoxy]pyran-4-one.
What is the SMILES notation for 2-[(4-chlorophenyl)sulfanylmethyl]-5-[(4-methoxyphenyl)methoxy]pyran-4-one?
The canonical SMILES for 2-[(4-chlorophenyl)sulfanylmethyl]-5-[(4-methoxyphenyl)methoxy]pyran-4-one is COc1ccc(COc2coc(CSc3ccc(Cl)cc3)cc2=O)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)sulfanylmethyl]-5-[(4-methoxyphenyl)methoxy]pyran-4-one?
The InChIKey is JQNMDFJYOMPVBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClO4S/c1-23-16-6-2-14(3-7-16)11-25-20-12-24-17(10-19(20)22)13-26-18-8-4-15(21)5-9-18/h2-10,12H,11,13H2,1H3.
What are the key properties of 2-[(4-chlorophenyl)sulfanylmethyl]-5-[(4-methoxyphenyl)methoxy]pyran-4-one?
2-[(4-chlorophenyl)sulfanylmethyl]-5-[(4-methoxyphenyl)methoxy]pyran-4-one has a molecular weight of 388.87 g/mol, XLogP of 5.17, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)sulfanylmethyl]-5-[(4-methoxyphenyl)methoxy]pyran-4-one is sourced from PubChem (CID 138542850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).