3-chloro-1-phenoxythioxanthen-9-one

C19H11ClO2S — CID 19922724

IUPAC3-chloro-1-phenoxythioxanthen-9-one
SMILESO=c1c2ccccc2sc2cc(Cl)cc(Oc3ccccc3)c12
InChIInChI=1S/C19H11ClO2S/c20-12-10-15(22-13-6-2-1-3-7-13)18-17(11-12)23-16-9-5-4-8-14(16)19(18)21/h1-11H
InChIKeyCPFXPDXHVUQKQI-UHFFFAOYSA-N
MW338.82 g/mol
LogP5.86
Rot. Bonds2

About 3-chloro-1-phenoxythioxanthen-9-one

3-chloro-1-phenoxythioxanthen-9-one (PubChem CID 19922724) has the molecular formula C19H11ClO2S and a molecular weight of 338.82 g/mol. Its IUPAC name is 3-chloro-1-phenoxythioxanthen-9-one.

Molecular Properties

Compound Name3-chloro-1-phenoxythioxanthen-9-one
PubChem CID19922724
Molecular FormulaC19H11ClO2S
Molecular Weight338.82 g/mol
Exact Mass338.02
IUPAC Name3-chloro-1-phenoxythioxanthen-9-one
SMILESO=c1c2ccccc2sc2cc(Cl)cc(Oc3ccccc3)c12
InChIInChI=1S/C19H11ClO2S/c20-12-10-15(22-13-6-2-1-3-7-13)18-17(11-12)23-16-9-5-4-8-14(16)19(18)21/h1-11H
InChIKeyCPFXPDXHVUQKQI-UHFFFAOYSA-N
XLogP5.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.82
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-chloro-1-phenoxythioxanthen-9-one?
The IUPAC name of 3-chloro-1-phenoxythioxanthen-9-one (CID 19922724) is 3-chloro-1-phenoxythioxanthen-9-one.
What is the SMILES notation for 3-chloro-1-phenoxythioxanthen-9-one?
The canonical SMILES for 3-chloro-1-phenoxythioxanthen-9-one is O=c1c2ccccc2sc2cc(Cl)cc(Oc3ccccc3)c12.
What is the InChIKey of 3-chloro-1-phenoxythioxanthen-9-one?
The InChIKey is CPFXPDXHVUQKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClO2S/c20-12-10-15(22-13-6-2-1-3-7-13)18-17(11-12)23-16-9-5-4-8-14(16)19(18)21/h1-11H.
What are the key properties of 3-chloro-1-phenoxythioxanthen-9-one?
3-chloro-1-phenoxythioxanthen-9-one has a molecular weight of 338.82 g/mol, XLogP of 5.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-phenoxythioxanthen-9-one is sourced from PubChem (CID 19922724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).