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

C22H14F2O3S2 — CID 18324953

IUPAC6-fluoro-3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)chromene-4-thione
SMILESCS(=O)(=O)c1ccc(-c2oc3ccc(F)cc3c(=S)c2-c2ccc(F)cc2)cc1
InChIInChI=1S/C22H14F2O3S2/c1-29(25,26)17-9-4-14(5-10-17)21-20(13-2-6-15(23)7-3-13)22(28)18-12-16(24)8-11-19(18)27-21/h2-12H,1H3
InChIKeyXWWKWORRBVAIBG-UHFFFAOYSA-N
MW428.48 g/mol
LogP6.18
Rot. Bonds3

About 6-fluoro-3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)chromene-4-thione

6-fluoro-3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)chromene-4-thione (PubChem CID 18324953) has the molecular formula C22H14F2O3S2 and a molecular weight of 428.48 g/mol. Its IUPAC name is 6-fluoro-3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)chromene-4-thione.

Molecular Properties

Compound Name6-fluoro-3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)chromene-4-thione
PubChem CID18324953
Molecular FormulaC22H14F2O3S2
Molecular Weight428.48 g/mol
Exact Mass428.04
IUPAC Name6-fluoro-3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)chromene-4-thione
SMILESCS(=O)(=O)c1ccc(-c2oc3ccc(F)cc3c(=S)c2-c2ccc(F)cc2)cc1
InChIInChI=1S/C22H14F2O3S2/c1-29(25,26)17-9-4-14(5-10-17)21-20(13-2-6-15(23)7-3-13)22(28)18-12-16(24)8-11-19(18)27-21/h2-12H,1H3
InChIKeyXWWKWORRBVAIBG-UHFFFAOYSA-N
XLogP6.18
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.48
LogP ≤ 56.18
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 6-fluoro-3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)chromene-4-thione?
The IUPAC name of 6-fluoro-3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)chromene-4-thione (CID 18324953) is 6-fluoro-3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)chromene-4-thione.
What is the SMILES notation for 6-fluoro-3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)chromene-4-thione?
The canonical SMILES for 6-fluoro-3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)chromene-4-thione is CS(=O)(=O)c1ccc(-c2oc3ccc(F)cc3c(=S)c2-c2ccc(F)cc2)cc1.
What is the InChIKey of 6-fluoro-3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)chromene-4-thione?
The InChIKey is XWWKWORRBVAIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F2O3S2/c1-29(25,26)17-9-4-14(5-10-17)21-20(13-2-6-15(23)7-3-13)22(28)18-12-16(24)8-11-19(18)27-21/h2-12H,1H3.
What are the key properties of 6-fluoro-3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)chromene-4-thione?
6-fluoro-3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)chromene-4-thione has a molecular weight of 428.48 g/mol, XLogP of 6.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)chromene-4-thione is sourced from PubChem (CID 18324953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).