3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)chromene-4-thione

C22H15FO3S2 — CID 18324932

IUPAC3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)chromene-4-thione
SMILESCS(=O)(=O)c1ccc(-c2oc3ccccc3c(=S)c2-c2ccc(F)cc2)cc1
InChIInChI=1S/C22H15FO3S2/c1-28(24,25)17-12-8-15(9-13-17)21-20(14-6-10-16(23)11-7-14)22(27)18-4-2-3-5-19(18)26-21/h2-13H,1H3
InChIKeyXQVVDFDAGQNXNT-UHFFFAOYSA-N
MW410.49 g/mol
LogP6.04
Rot. Bonds3

About 3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)chromene-4-thione

3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)chromene-4-thione (PubChem CID 18324932) has the molecular formula C22H15FO3S2 and a molecular weight of 410.49 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)chromene-4-thione.

Molecular Properties

Compound Name3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)chromene-4-thione
PubChem CID18324932
Molecular FormulaC22H15FO3S2
Molecular Weight410.49 g/mol
Exact Mass410.04
IUPAC Name3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)chromene-4-thione
SMILESCS(=O)(=O)c1ccc(-c2oc3ccccc3c(=S)c2-c2ccc(F)cc2)cc1
InChIInChI=1S/C22H15FO3S2/c1-28(24,25)17-12-8-15(9-13-17)21-20(14-6-10-16(23)11-7-14)22(27)18-4-2-3-5-19(18)26-21/h2-13H,1H3
InChIKeyXQVVDFDAGQNXNT-UHFFFAOYSA-N
XLogP6.04
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.49
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)chromene-4-thione?
The IUPAC name of 3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)chromene-4-thione (CID 18324932) is 3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)chromene-4-thione.
What is the SMILES notation for 3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)chromene-4-thione?
The canonical SMILES for 3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)chromene-4-thione is CS(=O)(=O)c1ccc(-c2oc3ccccc3c(=S)c2-c2ccc(F)cc2)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)chromene-4-thione?
The InChIKey is XQVVDFDAGQNXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15FO3S2/c1-28(24,25)17-12-8-15(9-13-17)21-20(14-6-10-16(23)11-7-14)22(27)18-4-2-3-5-19(18)26-21/h2-13H,1H3.
What are the key properties of 3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)chromene-4-thione?
3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)chromene-4-thione has a molecular weight of 410.49 g/mol, XLogP of 6.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)chromene-4-thione is sourced from PubChem (CID 18324932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).