3-(4-methoxyphenyl)sulfanyl-2-phenylchromen-4-one

C22H16O3S — CID 141456234

IUPAC3-(4-methoxyphenyl)sulfanyl-2-phenylchromen-4-one
SMILESCOc1ccc(Sc2c(-c3ccccc3)oc3ccccc3c2=O)cc1
InChIInChI=1S/C22H16O3S/c1-24-16-11-13-17(14-12-16)26-22-20(23)18-9-5-6-10-19(18)25-21(22)15-7-3-2-4-8-15/h2-14H,1H3
InChIKeyRBJHGFCLRSHNDI-UHFFFAOYSA-N
MW360.43 g/mol
LogP5.62
Rot. Bonds4

About 3-(4-methoxyphenyl)sulfanyl-2-phenylchromen-4-one

3-(4-methoxyphenyl)sulfanyl-2-phenylchromen-4-one (PubChem CID 141456234) has the molecular formula C22H16O3S and a molecular weight of 360.43 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)sulfanyl-2-phenylchromen-4-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)sulfanyl-2-phenylchromen-4-one
PubChem CID141456234
Molecular FormulaC22H16O3S
Molecular Weight360.43 g/mol
Exact Mass360.08
IUPAC Name3-(4-methoxyphenyl)sulfanyl-2-phenylchromen-4-one
SMILESCOc1ccc(Sc2c(-c3ccccc3)oc3ccccc3c2=O)cc1
InChIInChI=1S/C22H16O3S/c1-24-16-11-13-17(14-12-16)26-22-20(23)18-9-5-6-10-19(18)25-21(22)15-7-3-2-4-8-15/h2-14H,1H3
InChIKeyRBJHGFCLRSHNDI-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

2'-Methoxyflavone
CID 146492
(E)-2-Styrylchromone
CID 754332
2-(4-Methoxyphenethyl)chromone
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2-(2-Phenylethyl)chromone
CID 441964
2-(2-Thienyl)chromone
CID 240093
Methanone, (4-(4-(methylsulfonyl)phenoxy)phenyl)phenyl-
CID 514878
2-(4-methoxyphenyl)-4H-thiochromen-4-one
CID 2324877
2-[(E)-2-(4-methoxyphenyl)vinyl]chromen-4-one
CID 6181860
3-Methylflavone
CID 51459
3-(4-Phenoxybutoxy)-2-phenyl-4H-[1]benzopyran-4-one
CID 42631144
2-(4-Methylsulfanylphenyl)chromen-4-one
CID 3245800
3-(4-Methoxybenzylidene)flavanone
CID 5713290

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)sulfanyl-2-phenylchromen-4-one?
The IUPAC name of 3-(4-methoxyphenyl)sulfanyl-2-phenylchromen-4-one (CID 141456234) is 3-(4-methoxyphenyl)sulfanyl-2-phenylchromen-4-one.
What is the SMILES notation for 3-(4-methoxyphenyl)sulfanyl-2-phenylchromen-4-one?
The canonical SMILES for 3-(4-methoxyphenyl)sulfanyl-2-phenylchromen-4-one is COc1ccc(Sc2c(-c3ccccc3)oc3ccccc3c2=O)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)sulfanyl-2-phenylchromen-4-one?
The InChIKey is RBJHGFCLRSHNDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16O3S/c1-24-16-11-13-17(14-12-16)26-22-20(23)18-9-5-6-10-19(18)25-21(22)15-7-3-2-4-8-15/h2-14H,1H3.
What are the key properties of 3-(4-methoxyphenyl)sulfanyl-2-phenylchromen-4-one?
3-(4-methoxyphenyl)sulfanyl-2-phenylchromen-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 3-(4-methoxyphenyl)sulfanyl-2-phenylchromen-4-one is sourced from PubChem (CID 141456234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).