6-fluoro-2-methylsulfanylxanthene-9-thione

C14H9FOS2 — CID 20555919

IUPAC6-fluoro-2-methylsulfanylxanthene-9-thione
SMILESCSc1ccc2oc3cc(F)ccc3c(=S)c2c1
InChIInChI=1S/C14H9FOS2/c1-18-9-3-5-12-11(7-9)14(17)10-4-2-8(15)6-13(10)16-12/h2-7H,1H3
InChIKeyDBPDEULCWPQITJ-UHFFFAOYSA-N
MW276.36 g/mol
LogP5.18
Rot. Bonds1

About 6-fluoro-2-methylsulfanylxanthene-9-thione

6-fluoro-2-methylsulfanylxanthene-9-thione (PubChem CID 20555919) has the molecular formula C14H9FOS2 and a molecular weight of 276.36 g/mol. Its IUPAC name is 6-fluoro-2-methylsulfanylxanthene-9-thione.

Molecular Properties

Compound Name6-fluoro-2-methylsulfanylxanthene-9-thione
PubChem CID20555919
Molecular FormulaC14H9FOS2
Molecular Weight276.36 g/mol
Exact Mass276.01
IUPAC Name6-fluoro-2-methylsulfanylxanthene-9-thione
SMILESCSc1ccc2oc3cc(F)ccc3c(=S)c2c1
InChIInChI=1S/C14H9FOS2/c1-18-9-3-5-12-11(7-9)14(17)10-4-2-8(15)6-13(10)16-12/h2-7H,1H3
InChIKeyDBPDEULCWPQITJ-UHFFFAOYSA-N
XLogP5.18
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.36
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-methylsulfanylxanthene-9-thione?
The IUPAC name of 6-fluoro-2-methylsulfanylxanthene-9-thione (CID 20555919) is 6-fluoro-2-methylsulfanylxanthene-9-thione.
What is the SMILES notation for 6-fluoro-2-methylsulfanylxanthene-9-thione?
The canonical SMILES for 6-fluoro-2-methylsulfanylxanthene-9-thione is CSc1ccc2oc3cc(F)ccc3c(=S)c2c1.
What is the InChIKey of 6-fluoro-2-methylsulfanylxanthene-9-thione?
The InChIKey is DBPDEULCWPQITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9FOS2/c1-18-9-3-5-12-11(7-9)14(17)10-4-2-8(15)6-13(10)16-12/h2-7H,1H3.
What are the key properties of 6-fluoro-2-methylsulfanylxanthene-9-thione?
6-fluoro-2-methylsulfanylxanthene-9-thione has a molecular weight of 276.36 g/mol, XLogP of 5.18, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-methylsulfanylxanthene-9-thione is sourced from PubChem (CID 20555919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).