3-(4-ethylphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one

C24H20O3S2 — CID 142639276

IUPAC3-(4-ethylphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one
SMILESCCc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)sc3ccccc3c2=O)cc1
InChIInChI=1S/C24H20O3S2/c1-3-16-8-10-17(11-9-16)22-23(25)20-6-4-5-7-21(20)28-24(22)18-12-14-19(15-13-18)29(2,26)27/h4-15H,3H2,1-2H3
InChIKeyKGCWXGNCDDWYNX-UHFFFAOYSA-N
MW420.56 g/mol
LogP5.56
Rot. Bonds4

About 3-(4-ethylphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one

3-(4-ethylphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one (PubChem CID 142639276) has the molecular formula C24H20O3S2 and a molecular weight of 420.56 g/mol. Its IUPAC name is 3-(4-ethylphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one.

Molecular Properties

Compound Name3-(4-ethylphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one
PubChem CID142639276
Molecular FormulaC24H20O3S2
Molecular Weight420.56 g/mol
Exact Mass420.09
IUPAC Name3-(4-ethylphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one
SMILESCCc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)sc3ccccc3c2=O)cc1
InChIInChI=1S/C24H20O3S2/c1-3-16-8-10-17(11-9-16)22-23(25)20-6-4-5-7-21(20)28-24(22)18-12-14-19(15-13-18)29(2,26)27/h4-15H,3H2,1-2H3
InChIKeyKGCWXGNCDDWYNX-UHFFFAOYSA-N
XLogP5.56
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.56
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(4-ethylphenyl)-4-oxothiochromen-2-yl]benzenesulfonamide
CID 142639581
3-(4-butoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one
CID 142639311
3-(3-ethyl-4-methoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one
CID 142639574
3-(3,4-dimethoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one
CID 142639417
3-(2-chlorophenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one
CID 142639463
3-(2-methoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one
CID 142639457
3-(2,4-dimethylthiophen-3-yl)-2-(4-methylsulfonylphenyl)thiochromen-4-one
CID 142639462
3-(4-chloro-3-methoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one
CID 142639321
3-(5-chlorofuran-2-yl)-2-(4-methylsulfonylphenyl)thiochromen-4-one
CID 142639274
3-(1-benzofuran-5-yl)-2-(4-methylsulfonylphenyl)thiochromen-4-one
CID 142639654
3-(4-methyl-1,3-benzodioxol-5-yl)-2-(4-methylsulfonylphenyl)thiochromen-4-one
CID 142639441
4-[3-(6-methyl-3-pyridinyl)-4-oxothiochromen-2-yl]benzenesulfonamide
CID 142639324

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one?
The IUPAC name of 3-(4-ethylphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one (CID 142639276) is 3-(4-ethylphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one.
What is the SMILES notation for 3-(4-ethylphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one?
The canonical SMILES for 3-(4-ethylphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one is CCc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)sc3ccccc3c2=O)cc1.
What is the InChIKey of 3-(4-ethylphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one?
The InChIKey is KGCWXGNCDDWYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20O3S2/c1-3-16-8-10-17(11-9-16)22-23(25)20-6-4-5-7-21(20)28-24(22)18-12-14-19(15-13-18)29(2,26)27/h4-15H,3H2,1-2H3.
What are the key properties of 3-(4-ethylphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one?
3-(4-ethylphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one has a molecular weight of 420.56 g/mol, XLogP of 5.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one is sourced from PubChem (CID 142639276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).