2-(4-fluorophenyl)-7-methoxychromene-4-thione

C16H11FO2S — CID 46232007

IUPAC2-(4-fluorophenyl)-7-methoxychromene-4-thione
SMILESCOc1ccc2c(=S)cc(-c3ccc(F)cc3)oc2c1
InChIInChI=1S/C16H11FO2S/c1-18-12-6-7-13-15(8-12)19-14(9-16(13)20)10-2-4-11(17)5-3-10/h2-9H,1H3
InChIKeyWHKAPVRJPUGUNT-UHFFFAOYSA-N
MW286.33 g/mol
LogP4.98
Rot. Bonds2

About 2-(4-fluorophenyl)-7-methoxychromene-4-thione

2-(4-fluorophenyl)-7-methoxychromene-4-thione (PubChem CID 46232007) has the molecular formula C16H11FO2S and a molecular weight of 286.33 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-7-methoxychromene-4-thione.

Molecular Properties

Compound Name2-(4-fluorophenyl)-7-methoxychromene-4-thione
PubChem CID46232007
Molecular FormulaC16H11FO2S
Molecular Weight286.33 g/mol
Exact Mass286.05
IUPAC Name2-(4-fluorophenyl)-7-methoxychromene-4-thione
SMILESCOc1ccc2c(=S)cc(-c3ccc(F)cc3)oc2c1
InChIInChI=1S/C16H11FO2S/c1-18-12-6-7-13-15(8-12)19-14(9-16(13)20)10-2-4-11(17)5-3-10/h2-9H,1H3
InChIKeyWHKAPVRJPUGUNT-UHFFFAOYSA-N
XLogP4.98
TPSA22.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-(4-fluorophenyl)-7-methoxychromene-4-thione?
The IUPAC name of 2-(4-fluorophenyl)-7-methoxychromene-4-thione (CID 46232007) is 2-(4-fluorophenyl)-7-methoxychromene-4-thione.
What is the SMILES notation for 2-(4-fluorophenyl)-7-methoxychromene-4-thione?
The canonical SMILES for 2-(4-fluorophenyl)-7-methoxychromene-4-thione is COc1ccc2c(=S)cc(-c3ccc(F)cc3)oc2c1.
What is the InChIKey of 2-(4-fluorophenyl)-7-methoxychromene-4-thione?
The InChIKey is WHKAPVRJPUGUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FO2S/c1-18-12-6-7-13-15(8-12)19-14(9-16(13)20)10-2-4-11(17)5-3-10/h2-9H,1H3.
What are the key properties of 2-(4-fluorophenyl)-7-methoxychromene-4-thione?
2-(4-fluorophenyl)-7-methoxychromene-4-thione has a molecular weight of 286.33 g/mol, XLogP of 4.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-7-methoxychromene-4-thione is sourced from PubChem (CID 46232007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).