4-(2,3-dihydroxypropoxy)-1-fluorothioxanthen-9-one

C16H13FO4S — CID 67285453

IUPAC4-(2,3-dihydroxypropoxy)-1-fluorothioxanthen-9-one
SMILESO=c1c2ccccc2sc2c(OCC(O)CO)ccc(F)c12
InChIInChI=1S/C16H13FO4S/c17-11-5-6-12(21-8-9(19)7-18)16-14(11)15(20)10-3-1-2-4-13(10)22-16/h1-6,9,18-19H,7-8H2
InChIKeyZSTGLUKLFCTSOY-UHFFFAOYSA-N
MW320.34 g/mol
LogP2.29
Rot. Bonds4

About 4-(2,3-dihydroxypropoxy)-1-fluorothioxanthen-9-one

4-(2,3-dihydroxypropoxy)-1-fluorothioxanthen-9-one (PubChem CID 67285453) has the molecular formula C16H13FO4S and a molecular weight of 320.34 g/mol. Its IUPAC name is 4-(2,3-dihydroxypropoxy)-1-fluorothioxanthen-9-one.

Molecular Properties

Compound Name4-(2,3-dihydroxypropoxy)-1-fluorothioxanthen-9-one
PubChem CID67285453
Molecular FormulaC16H13FO4S
Molecular Weight320.34 g/mol
Exact Mass320.05
IUPAC Name4-(2,3-dihydroxypropoxy)-1-fluorothioxanthen-9-one
SMILESO=c1c2ccccc2sc2c(OCC(O)CO)ccc(F)c12
InChIInChI=1S/C16H13FO4S/c17-11-5-6-12(21-8-9(19)7-18)16-14(11)15(20)10-3-1-2-4-13(10)22-16/h1-6,9,18-19H,7-8H2
InChIKeyZSTGLUKLFCTSOY-UHFFFAOYSA-N
XLogP2.29
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-(2,3-dihydroxypropoxy)-1-fluorothioxanthen-9-one?
The IUPAC name of 4-(2,3-dihydroxypropoxy)-1-fluorothioxanthen-9-one (CID 67285453) is 4-(2,3-dihydroxypropoxy)-1-fluorothioxanthen-9-one.
What is the SMILES notation for 4-(2,3-dihydroxypropoxy)-1-fluorothioxanthen-9-one?
The canonical SMILES for 4-(2,3-dihydroxypropoxy)-1-fluorothioxanthen-9-one is O=c1c2ccccc2sc2c(OCC(O)CO)ccc(F)c12.
What is the InChIKey of 4-(2,3-dihydroxypropoxy)-1-fluorothioxanthen-9-one?
The InChIKey is ZSTGLUKLFCTSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FO4S/c17-11-5-6-12(21-8-9(19)7-18)16-14(11)15(20)10-3-1-2-4-13(10)22-16/h1-6,9,18-19H,7-8H2.
What are the key properties of 4-(2,3-dihydroxypropoxy)-1-fluorothioxanthen-9-one?
4-(2,3-dihydroxypropoxy)-1-fluorothioxanthen-9-one has a molecular weight of 320.34 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydroxypropoxy)-1-fluorothioxanthen-9-one is sourced from PubChem (CID 67285453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).