3-fluoroanthra[2,1-b][1]benzothiole

C20H11FS — CID 89117248

IUPAC3-fluoroanthra[2,1-b][1]benzothiole
SMILESFc1ccc2c(c1)sc1ccc3cc4ccccc4cc3c12
InChIInChI=1S/C20H11FS/c21-15-6-7-16-19(11-15)22-18-8-5-14-9-12-3-1-2-4-13(12)10-17(14)20(16)18/h1-11H
InChIKeyCSTKFNNKGDZKTL-UHFFFAOYSA-N
MW302.37 g/mol
LogP6.50
Rot. Bonds

About 3-fluoroanthra[2,1-b][1]benzothiole

3-fluoroanthra[2,1-b][1]benzothiole (PubChem CID 89117248) has the molecular formula C20H11FS and a molecular weight of 302.37 g/mol. Its IUPAC name is 3-fluoroanthra[2,1-b][1]benzothiole.

Molecular Properties

Compound Name3-fluoroanthra[2,1-b][1]benzothiole
PubChem CID89117248
Molecular FormulaC20H11FS
Molecular Weight302.37 g/mol
Exact Mass302.06
IUPAC Name3-fluoroanthra[2,1-b][1]benzothiole
SMILESFc1ccc2c(c1)sc1ccc3cc4ccccc4cc3c12
InChIInChI=1S/C20H11FS/c21-15-6-7-16-19(11-15)22-18-8-5-14-9-12-3-1-2-4-13(12)10-17(14)20(16)18/h1-11H
InChIKeyCSTKFNNKGDZKTL-UHFFFAOYSA-N
XLogP6.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.37
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoroanthra[2,1-b][1]benzothiole?
The IUPAC name of 3-fluoroanthra[2,1-b][1]benzothiole (CID 89117248) is 3-fluoroanthra[2,1-b][1]benzothiole.
What is the SMILES notation for 3-fluoroanthra[2,1-b][1]benzothiole?
The canonical SMILES for 3-fluoroanthra[2,1-b][1]benzothiole is Fc1ccc2c(c1)sc1ccc3cc4ccccc4cc3c12.
What is the InChIKey of 3-fluoroanthra[2,1-b][1]benzothiole?
The InChIKey is CSTKFNNKGDZKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11FS/c21-15-6-7-16-19(11-15)22-18-8-5-14-9-12-3-1-2-4-13(12)10-17(14)20(16)18/h1-11H.
What are the key properties of 3-fluoroanthra[2,1-b][1]benzothiole?
3-fluoroanthra[2,1-b][1]benzothiole has a molecular weight of 302.37 g/mol, XLogP of 6.50, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoroanthra[2,1-b][1]benzothiole is sourced from PubChem (CID 89117248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).