9,10-dichloro-2-fluoronaphtho[2,3-b]thioxanthen-14-one

C21H9Cl2FOS — CID 59502539

IUPAC9,10-dichloro-2-fluoronaphtho[2,3-b]thioxanthen-14-one
SMILESO=c1c2cc(F)ccc2sc2cc3cc4cc(Cl)c(Cl)cc4cc3cc12
InChIInChI=1S/C21H9Cl2FOS/c22-17-6-11-3-10-5-15-20(8-13(10)4-12(11)7-18(17)23)26-19-2-1-14(24)9-16(19)21(15)25/h1-9H
InChIKeyYSXIXMZNFLESCL-UHFFFAOYSA-N
MW399.27 g/mol
LogP7.17
Rot. Bonds

About 9,10-dichloro-2-fluoronaphtho[2,3-b]thioxanthen-14-one

9,10-dichloro-2-fluoronaphtho[2,3-b]thioxanthen-14-one (PubChem CID 59502539) has the molecular formula C21H9Cl2FOS and a molecular weight of 399.27 g/mol. Its IUPAC name is 9,10-dichloro-2-fluoronaphtho[2,3-b]thioxanthen-14-one.

Molecular Properties

Compound Name9,10-dichloro-2-fluoronaphtho[2,3-b]thioxanthen-14-one
PubChem CID59502539
Molecular FormulaC21H9Cl2FOS
Molecular Weight399.27 g/mol
Exact Mass397.97
IUPAC Name9,10-dichloro-2-fluoronaphtho[2,3-b]thioxanthen-14-one
SMILESO=c1c2cc(F)ccc2sc2cc3cc4cc(Cl)c(Cl)cc4cc3cc12
InChIInChI=1S/C21H9Cl2FOS/c22-17-6-11-3-10-5-15-20(8-13(10)4-12(11)7-18(17)23)26-19-2-1-14(24)9-16(19)21(15)25/h1-9H
InChIKeyYSXIXMZNFLESCL-UHFFFAOYSA-N
XLogP7.17
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.27
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 9,10-dichloro-2-fluoronaphtho[2,3-b]thioxanthen-14-one?
The IUPAC name of 9,10-dichloro-2-fluoronaphtho[2,3-b]thioxanthen-14-one (CID 59502539) is 9,10-dichloro-2-fluoronaphtho[2,3-b]thioxanthen-14-one.
What is the SMILES notation for 9,10-dichloro-2-fluoronaphtho[2,3-b]thioxanthen-14-one?
The canonical SMILES for 9,10-dichloro-2-fluoronaphtho[2,3-b]thioxanthen-14-one is O=c1c2cc(F)ccc2sc2cc3cc4cc(Cl)c(Cl)cc4cc3cc12.
What is the InChIKey of 9,10-dichloro-2-fluoronaphtho[2,3-b]thioxanthen-14-one?
The InChIKey is YSXIXMZNFLESCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H9Cl2FOS/c22-17-6-11-3-10-5-15-20(8-13(10)4-12(11)7-18(17)23)26-19-2-1-14(24)9-16(19)21(15)25/h1-9H.
What are the key properties of 9,10-dichloro-2-fluoronaphtho[2,3-b]thioxanthen-14-one?
9,10-dichloro-2-fluoronaphtho[2,3-b]thioxanthen-14-one has a molecular weight of 399.27 g/mol, XLogP of 7.17, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-dichloro-2-fluoronaphtho[2,3-b]thioxanthen-14-one is sourced from PubChem (CID 59502539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).