2-(4-methoxyphenyl)-3-phenylsulfanylchromen-4-one

C22H16O3S — CID 141456228

IUPAC2-(4-methoxyphenyl)-3-phenylsulfanylchromen-4-one
SMILESCOc1ccc(-c2oc3ccccc3c(=O)c2Sc2ccccc2)cc1
InChIInChI=1S/C22H16O3S/c1-24-16-13-11-15(12-14-16)21-22(26-17-7-3-2-4-8-17)20(23)18-9-5-6-10-19(18)25-21/h2-14H,1H3
InChIKeyZDTUSVAEBKSVAW-UHFFFAOYSA-N
MW360.43 g/mol
LogP5.62
Rot. Bonds4

About 2-(4-methoxyphenyl)-3-phenylsulfanylchromen-4-one

2-(4-methoxyphenyl)-3-phenylsulfanylchromen-4-one (PubChem CID 141456228) has the molecular formula C22H16O3S and a molecular weight of 360.43 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-3-phenylsulfanylchromen-4-one.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-3-phenylsulfanylchromen-4-one
PubChem CID141456228
Molecular FormulaC22H16O3S
Molecular Weight360.43 g/mol
Exact Mass360.08
IUPAC Name2-(4-methoxyphenyl)-3-phenylsulfanylchromen-4-one
SMILESCOc1ccc(-c2oc3ccccc3c(=O)c2Sc2ccccc2)cc1
InChIInChI=1S/C22H16O3S/c1-24-16-13-11-15(12-14-16)21-22(26-17-7-3-2-4-8-17)20(23)18-9-5-6-10-19(18)25-21/h2-14H,1H3
InChIKeyZDTUSVAEBKSVAW-UHFFFAOYSA-N
XLogP5.62
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.43
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4'-Methoxyflavone
CID 77793
4'-Methoxyflavanone
CID 102928
6-Fluoro-4'-methoxyflavone
CID 466271
6-Iodo-4'-methoxyflavone
CID 466289
2-(4-Methoxyphenethyl)chromone
CID 185208
7-fluoro-2-(4-methoxyphenyl)-4H-chromen-4-one
CID 466270
7-Methoxy-2-phenethylchromone
CID 10493001
2-(4-methoxyphenyl)-4H-thiochromen-4-one
CID 2324877
3,4'-Dimethoxyflavone
CID 688666
2-[(E)-2-(4-methoxyphenyl)vinyl]chromen-4-one
CID 6181860
2-(4-ethoxyphenyl)-4H-chromen-4-one
CID 715495
2-(4-Methylsulfanylphenyl)chromen-4-one
CID 3245800

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-3-phenylsulfanylchromen-4-one?
The IUPAC name of 2-(4-methoxyphenyl)-3-phenylsulfanylchromen-4-one (CID 141456228) is 2-(4-methoxyphenyl)-3-phenylsulfanylchromen-4-one.
What is the SMILES notation for 2-(4-methoxyphenyl)-3-phenylsulfanylchromen-4-one?
The canonical SMILES for 2-(4-methoxyphenyl)-3-phenylsulfanylchromen-4-one is COc1ccc(-c2oc3ccccc3c(=O)c2Sc2ccccc2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-3-phenylsulfanylchromen-4-one?
The InChIKey is ZDTUSVAEBKSVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16O3S/c1-24-16-13-11-15(12-14-16)21-22(26-17-7-3-2-4-8-17)20(23)18-9-5-6-10-19(18)25-21/h2-14H,1H3.
What are the key properties of 2-(4-methoxyphenyl)-3-phenylsulfanylchromen-4-one?
2-(4-methoxyphenyl)-3-phenylsulfanylchromen-4-one has a molecular weight of 360.43 g/mol, XLogP of 5.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-3-phenylsulfanylchromen-4-one is sourced from PubChem (CID 141456228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).