1-fluoro-4-phenylmethoxythioxanthen-9-one

C20H13FO2S — CID 22139411

IUPAC1-fluoro-4-phenylmethoxythioxanthen-9-one
SMILESO=c1c2ccccc2sc2c(OCc3ccccc3)ccc(F)c12
InChIInChI=1S/C20H13FO2S/c21-15-10-11-16(23-12-13-6-2-1-3-7-13)20-18(15)19(22)14-8-4-5-9-17(14)24-20/h1-11H,12H2
InChIKeyXZHYSTCDFPJINR-UHFFFAOYSA-N
MW336.39 g/mol
LogP5.13
Rot. Bonds3

About 1-fluoro-4-phenylmethoxythioxanthen-9-one

1-fluoro-4-phenylmethoxythioxanthen-9-one (PubChem CID 22139411) has the molecular formula C20H13FO2S and a molecular weight of 336.39 g/mol. Its IUPAC name is 1-fluoro-4-phenylmethoxythioxanthen-9-one.

Molecular Properties

Compound Name1-fluoro-4-phenylmethoxythioxanthen-9-one
PubChem CID22139411
Molecular FormulaC20H13FO2S
Molecular Weight336.39 g/mol
Exact Mass336.06
IUPAC Name1-fluoro-4-phenylmethoxythioxanthen-9-one
SMILESO=c1c2ccccc2sc2c(OCc3ccccc3)ccc(F)c12
InChIInChI=1S/C20H13FO2S/c21-15-10-11-16(23-12-13-6-2-1-3-7-13)20-18(15)19(22)14-8-4-5-9-17(14)24-20/h1-11H,12H2
InChIKeyXZHYSTCDFPJINR-UHFFFAOYSA-N
XLogP5.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.39
LogP ≤ 55.13
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 1-fluoro-4-phenylmethoxythioxanthen-9-one?
The IUPAC name of 1-fluoro-4-phenylmethoxythioxanthen-9-one (CID 22139411) is 1-fluoro-4-phenylmethoxythioxanthen-9-one.
What is the SMILES notation for 1-fluoro-4-phenylmethoxythioxanthen-9-one?
The canonical SMILES for 1-fluoro-4-phenylmethoxythioxanthen-9-one is O=c1c2ccccc2sc2c(OCc3ccccc3)ccc(F)c12.
What is the InChIKey of 1-fluoro-4-phenylmethoxythioxanthen-9-one?
The InChIKey is XZHYSTCDFPJINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13FO2S/c21-15-10-11-16(23-12-13-6-2-1-3-7-13)20-18(15)19(22)14-8-4-5-9-17(14)24-20/h1-11H,12H2.
What are the key properties of 1-fluoro-4-phenylmethoxythioxanthen-9-one?
1-fluoro-4-phenylmethoxythioxanthen-9-one has a molecular weight of 336.39 g/mol, XLogP of 5.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-phenylmethoxythioxanthen-9-one is sourced from PubChem (CID 22139411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).