3-(4-methylsulfanylphenyl)-2-(4-methylsulfonylphenyl)-4H-chromene

C23H20O3S2 — CID 142639563

IUPAC3-(4-methylsulfanylphenyl)-2-(4-methylsulfonylphenyl)-4H-chromene
SMILESCSc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)Oc3ccccc3C2)cc1
InChIInChI=1S/C23H20O3S2/c1-27-19-11-7-16(8-12-19)21-15-18-5-3-4-6-22(18)26-23(21)17-9-13-20(14-10-17)28(2,24)25/h3-14H,15H2,1-2H3
InChIKeyYYLIOTUSOSRACA-UHFFFAOYSA-N
MW408.54 g/mol
LogP5.32
Rot. Bonds4

About 3-(4-methylsulfanylphenyl)-2-(4-methylsulfonylphenyl)-4H-chromene

3-(4-methylsulfanylphenyl)-2-(4-methylsulfonylphenyl)-4H-chromene (PubChem CID 142639563) has the molecular formula C23H20O3S2 and a molecular weight of 408.54 g/mol. Its IUPAC name is 3-(4-methylsulfanylphenyl)-2-(4-methylsulfonylphenyl)-4H-chromene.

Molecular Properties

Compound Name3-(4-methylsulfanylphenyl)-2-(4-methylsulfonylphenyl)-4H-chromene
PubChem CID142639563
Molecular FormulaC23H20O3S2
Molecular Weight408.54 g/mol
Exact Mass408.09
IUPAC Name3-(4-methylsulfanylphenyl)-2-(4-methylsulfonylphenyl)-4H-chromene
SMILESCSc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)Oc3ccccc3C2)cc1
InChIInChI=1S/C23H20O3S2/c1-27-19-11-7-16(8-12-19)21-15-18-5-3-4-6-22(18)26-23(21)17-9-13-20(14-10-17)28(2,24)25/h3-14H,15H2,1-2H3
InChIKeyYYLIOTUSOSRACA-UHFFFAOYSA-N
XLogP5.32
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.54
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfanylphenyl)-2-(4-methylsulfonylphenyl)-4H-chromene?
The IUPAC name of 3-(4-methylsulfanylphenyl)-2-(4-methylsulfonylphenyl)-4H-chromene (CID 142639563) is 3-(4-methylsulfanylphenyl)-2-(4-methylsulfonylphenyl)-4H-chromene.
What is the SMILES notation for 3-(4-methylsulfanylphenyl)-2-(4-methylsulfonylphenyl)-4H-chromene?
The canonical SMILES for 3-(4-methylsulfanylphenyl)-2-(4-methylsulfonylphenyl)-4H-chromene is CSc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)Oc3ccccc3C2)cc1.
What is the InChIKey of 3-(4-methylsulfanylphenyl)-2-(4-methylsulfonylphenyl)-4H-chromene?
The InChIKey is YYLIOTUSOSRACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20O3S2/c1-27-19-11-7-16(8-12-19)21-15-18-5-3-4-6-22(18)26-23(21)17-9-13-20(14-10-17)28(2,24)25/h3-14H,15H2,1-2H3.
What are the key properties of 3-(4-methylsulfanylphenyl)-2-(4-methylsulfonylphenyl)-4H-chromene?
3-(4-methylsulfanylphenyl)-2-(4-methylsulfonylphenyl)-4H-chromene has a molecular weight of 408.54 g/mol, XLogP of 5.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfanylphenyl)-2-(4-methylsulfonylphenyl)-4H-chromene is sourced from PubChem (CID 142639563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).