4-butoxy-1-fluorothioxanthen-9-one;ethane

C19H21FO2S — CID 144535192

IUPAC4-butoxy-1-fluorothioxanthen-9-one;ethane
SMILESCC.CCCCOc1ccc(F)c2c(=O)c3ccccc3sc12
InChIInChI=1S/C17H15FO2S.C2H6/c1-2-3-10-20-13-9-8-12(18)15-16(19)11-6-4-5-7-14(11)21-17(13)15;1-2/h4-9H,2-3,10H2,1H3;1-2H3
InChIKeyFINFEMLEYWJWIA-UHFFFAOYSA-N
MW332.44 g/mol
LogP5.76
Rot. Bonds4

About 4-butoxy-1-fluorothioxanthen-9-one;ethane

4-butoxy-1-fluorothioxanthen-9-one;ethane (PubChem CID 144535192) has the molecular formula C19H21FO2S and a molecular weight of 332.44 g/mol. Its IUPAC name is 4-butoxy-1-fluorothioxanthen-9-one;ethane.

Molecular Properties

Compound Name4-butoxy-1-fluorothioxanthen-9-one;ethane
PubChem CID144535192
Molecular FormulaC19H21FO2S
Molecular Weight332.44 g/mol
Exact Mass332.12
IUPAC Name4-butoxy-1-fluorothioxanthen-9-one;ethane
SMILESCC.CCCCOc1ccc(F)c2c(=O)c3ccccc3sc12
InChIInChI=1S/C17H15FO2S.C2H6/c1-2-3-10-20-13-9-8-12(18)15-16(19)11-6-4-5-7-14(11)21-17(13)15;1-2/h4-9H,2-3,10H2,1H3;1-2H3
InChIKeyFINFEMLEYWJWIA-UHFFFAOYSA-N
XLogP5.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.44
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 4-butoxy-1-fluorothioxanthen-9-one;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-1-fluorothioxanthen-9-one;ethane?
The IUPAC name of 4-butoxy-1-fluorothioxanthen-9-one;ethane (CID 144535192) is 4-butoxy-1-fluorothioxanthen-9-one;ethane.
What is the SMILES notation for 4-butoxy-1-fluorothioxanthen-9-one;ethane?
The canonical SMILES for 4-butoxy-1-fluorothioxanthen-9-one;ethane is CC.CCCCOc1ccc(F)c2c(=O)c3ccccc3sc12.
What is the InChIKey of 4-butoxy-1-fluorothioxanthen-9-one;ethane?
The InChIKey is FINFEMLEYWJWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FO2S.C2H6/c1-2-3-10-20-13-9-8-12(18)15-16(19)11-6-4-5-7-14(11)21-17(13)15;1-2/h4-9H,2-3,10H2,1H3;1-2H3.
What are the key properties of 4-butoxy-1-fluorothioxanthen-9-one;ethane?
4-butoxy-1-fluorothioxanthen-9-one;ethane has a molecular weight of 332.44 g/mol, XLogP of 5.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-1-fluorothioxanthen-9-one;ethane is sourced from PubChem (CID 144535192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).