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

C22H15FO3S2 — CID 18325010

IUPAC3-(2-fluorophenyl)-2-(4-methylsulfonylphenyl)chromene-4-thione
SMILESCS(=O)(=O)c1ccc(-c2oc3ccccc3c(=S)c2-c2ccccc2F)cc1
InChIInChI=1S/C22H15FO3S2/c1-28(24,25)15-12-10-14(11-13-15)21-20(16-6-2-4-8-18(16)23)22(27)17-7-3-5-9-19(17)26-21/h2-13H,1H3
InChIKeyVORJOHUOIIZBBT-UHFFFAOYSA-N
MW410.49 g/mol
LogP6.04
Rot. Bonds3

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

3-(2-fluorophenyl)-2-(4-methylsulfonylphenyl)chromene-4-thione (PubChem CID 18325010) has the molecular formula C22H15FO3S2 and a molecular weight of 410.49 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-2-(4-methylsulfonylphenyl)chromene-4-thione.

Molecular Properties

Compound Name3-(2-fluorophenyl)-2-(4-methylsulfonylphenyl)chromene-4-thione
PubChem CID18325010
Molecular FormulaC22H15FO3S2
Molecular Weight410.49 g/mol
Exact Mass410.04
IUPAC Name3-(2-fluorophenyl)-2-(4-methylsulfonylphenyl)chromene-4-thione
SMILESCS(=O)(=O)c1ccc(-c2oc3ccccc3c(=S)c2-c2ccccc2F)cc1
InChIInChI=1S/C22H15FO3S2/c1-28(24,25)15-12-10-14(11-13-15)21-20(16-6-2-4-8-18(16)23)22(27)17-7-3-5-9-19(17)26-21/h2-13H,1H3
InChIKeyVORJOHUOIIZBBT-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-(2-fluorophenyl)-2-(4-methylsulfonylphenyl)chromene-4-thione?
The IUPAC name of 3-(2-fluorophenyl)-2-(4-methylsulfonylphenyl)chromene-4-thione (CID 18325010) is 3-(2-fluorophenyl)-2-(4-methylsulfonylphenyl)chromene-4-thione.
What is the SMILES notation for 3-(2-fluorophenyl)-2-(4-methylsulfonylphenyl)chromene-4-thione?
The canonical SMILES for 3-(2-fluorophenyl)-2-(4-methylsulfonylphenyl)chromene-4-thione is CS(=O)(=O)c1ccc(-c2oc3ccccc3c(=S)c2-c2ccccc2F)cc1.
What is the InChIKey of 3-(2-fluorophenyl)-2-(4-methylsulfonylphenyl)chromene-4-thione?
The InChIKey is VORJOHUOIIZBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15FO3S2/c1-28(24,25)15-12-10-14(11-13-15)21-20(16-6-2-4-8-18(16)23)22(27)17-7-3-5-9-19(17)26-21/h2-13H,1H3.
What are the key properties of 3-(2-fluorophenyl)-2-(4-methylsulfonylphenyl)chromene-4-thione?
3-(2-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-(2-fluorophenyl)-2-(4-methylsulfonylphenyl)chromene-4-thione is sourced from PubChem (CID 18325010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).