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

C21H9Cl3OS — CID 59502532

IUPAC2,9,10-trichloronaphtho[2,3-b]thioxanthen-14-one
SMILESO=c1c2cc(Cl)ccc2sc2cc3cc4cc(Cl)c(Cl)cc4cc3cc12
InChIInChI=1S/C21H9Cl3OS/c22-14-1-2-19-16(9-14)21(25)15-5-10-3-11-6-17(23)18(24)7-12(11)4-13(10)8-20(15)26-19/h1-9H
InChIKeyATFSFWFCXNUJEB-UHFFFAOYSA-N
MW415.73 g/mol
LogP7.68
Rot. Bonds

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

2,9,10-trichloronaphtho[2,3-b]thioxanthen-14-one (PubChem CID 59502532) has the molecular formula C21H9Cl3OS and a molecular weight of 415.73 g/mol. Its IUPAC name is 2,9,10-trichloronaphtho[2,3-b]thioxanthen-14-one.

Molecular Properties

Compound Name2,9,10-trichloronaphtho[2,3-b]thioxanthen-14-one
PubChem CID59502532
Molecular FormulaC21H9Cl3OS
Molecular Weight415.73 g/mol
Exact Mass413.94
IUPAC Name2,9,10-trichloronaphtho[2,3-b]thioxanthen-14-one
SMILESO=c1c2cc(Cl)ccc2sc2cc3cc4cc(Cl)c(Cl)cc4cc3cc12
InChIInChI=1S/C21H9Cl3OS/c22-14-1-2-19-16(9-14)21(25)15-5-10-3-11-6-17(23)18(24)7-12(11)4-13(10)8-20(15)26-19/h1-9H
InChIKeyATFSFWFCXNUJEB-UHFFFAOYSA-N
XLogP7.68
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.73
LogP ≤ 57.68
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 2,9,10-trichloronaphtho[2,3-b]thioxanthen-14-one?
The IUPAC name of 2,9,10-trichloronaphtho[2,3-b]thioxanthen-14-one (CID 59502532) is 2,9,10-trichloronaphtho[2,3-b]thioxanthen-14-one.
What is the SMILES notation for 2,9,10-trichloronaphtho[2,3-b]thioxanthen-14-one?
The canonical SMILES for 2,9,10-trichloronaphtho[2,3-b]thioxanthen-14-one is O=c1c2cc(Cl)ccc2sc2cc3cc4cc(Cl)c(Cl)cc4cc3cc12.
What is the InChIKey of 2,9,10-trichloronaphtho[2,3-b]thioxanthen-14-one?
The InChIKey is ATFSFWFCXNUJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H9Cl3OS/c22-14-1-2-19-16(9-14)21(25)15-5-10-3-11-6-17(23)18(24)7-12(11)4-13(10)8-20(15)26-19/h1-9H.
What are the key properties of 2,9,10-trichloronaphtho[2,3-b]thioxanthen-14-one?
2,9,10-trichloronaphtho[2,3-b]thioxanthen-14-one has a molecular weight of 415.73 g/mol, XLogP of 7.68, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9,10-trichloronaphtho[2,3-b]thioxanthen-14-one is sourced from PubChem (CID 59502532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).