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

C22H16O2S — CID 141456236

IUPAC3-(4-methylphenyl)sulfanyl-2-phenylchromen-4-one
SMILESCc1ccc(Sc2c(-c3ccccc3)oc3ccccc3c2=O)cc1
InChIInChI=1S/C22H16O2S/c1-15-11-13-17(14-12-15)25-22-20(23)18-9-5-6-10-19(18)24-21(22)16-7-3-2-4-8-16/h2-14H,1H3
InChIKeyUYLSKMROVQDDDP-UHFFFAOYSA-N
MW344.44 g/mol
LogP5.92
Rot. Bonds3

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

3-(4-methylphenyl)sulfanyl-2-phenylchromen-4-one (PubChem CID 141456236) has the molecular formula C22H16O2S and a molecular weight of 344.44 g/mol. Its IUPAC name is 3-(4-methylphenyl)sulfanyl-2-phenylchromen-4-one.

Molecular Properties

Compound Name3-(4-methylphenyl)sulfanyl-2-phenylchromen-4-one
PubChem CID141456236
Molecular FormulaC22H16O2S
Molecular Weight344.44 g/mol
Exact Mass344.09
IUPAC Name3-(4-methylphenyl)sulfanyl-2-phenylchromen-4-one
SMILESCc1ccc(Sc2c(-c3ccccc3)oc3ccccc3c2=O)cc1
InChIInChI=1S/C22H16O2S/c1-15-11-13-17(14-12-15)25-22-20(23)18-9-5-6-10-19(18)24-21(22)16-7-3-2-4-8-16/h2-14H,1H3
InChIKeyUYLSKMROVQDDDP-UHFFFAOYSA-N
XLogP5.92
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.44
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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2-(4-Methoxyphenethyl)chromone
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2-(2-Phenylethyl)chromone
CID 441964
2-[4-(4-[18F]Fluorobutyl)benzylsulfanyl]-3-methylchromene-4-one
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2-(2-Thienyl)chromone
CID 240093
2-(4-methoxyphenyl)-4H-thiochromen-4-one
CID 2324877
1-(4-Ethoxyphenyl)-3-[4-(methylthio)phenyl]-2-propen-1-one
CID 5378514
3-Methylflavone
CID 51459
2-(4-Methylsulfanylphenyl)chromen-4-one
CID 3245800
2-[[[4-(4-Fluorobutyl)phenyl]methyl]thio]-3-methyl-4H-1-benzopyran-4-one
CID 17755832
2-[(4-Butylphenyl)methylsulfanyl]-3-methylchromen-4-one
CID 17756068

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)sulfanyl-2-phenylchromen-4-one?
The IUPAC name of 3-(4-methylphenyl)sulfanyl-2-phenylchromen-4-one (CID 141456236) is 3-(4-methylphenyl)sulfanyl-2-phenylchromen-4-one.
What is the SMILES notation for 3-(4-methylphenyl)sulfanyl-2-phenylchromen-4-one?
The canonical SMILES for 3-(4-methylphenyl)sulfanyl-2-phenylchromen-4-one is Cc1ccc(Sc2c(-c3ccccc3)oc3ccccc3c2=O)cc1.
What is the InChIKey of 3-(4-methylphenyl)sulfanyl-2-phenylchromen-4-one?
The InChIKey is UYLSKMROVQDDDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16O2S/c1-15-11-13-17(14-12-15)25-22-20(23)18-9-5-6-10-19(18)24-21(22)16-7-3-2-4-8-16/h2-14H,1H3.
What are the key properties of 3-(4-methylphenyl)sulfanyl-2-phenylchromen-4-one?
3-(4-methylphenyl)sulfanyl-2-phenylchromen-4-one has a molecular weight of 344.44 g/mol, XLogP of 5.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)sulfanyl-2-phenylchromen-4-one is sourced from PubChem (CID 141456236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).