4-[3-fluoro-5-(4-iodophenyl)sulfanylphenyl]-4-methoxyoxane

C18H18FIO2S — CID 18996160

IUPAC4-[3-fluoro-5-(4-iodophenyl)sulfanylphenyl]-4-methoxyoxane
SMILESCOC1(c2cc(F)cc(Sc3ccc(I)cc3)c2)CCOCC1
InChIInChI=1S/C18H18FIO2S/c1-21-18(6-8-22-9-7-18)13-10-14(19)12-17(11-13)23-16-4-2-15(20)3-5-16/h2-5,10-12H,6-9H2,1H3
InChIKeyXMBPTMUZAGLWQD-UHFFFAOYSA-N
MW444.31 g/mol
LogP5.23
Rot. Bonds4

About 4-[3-fluoro-5-(4-iodophenyl)sulfanylphenyl]-4-methoxyoxane

4-[3-fluoro-5-(4-iodophenyl)sulfanylphenyl]-4-methoxyoxane (PubChem CID 18996160) has the molecular formula C18H18FIO2S and a molecular weight of 444.31 g/mol. Its IUPAC name is 4-[3-fluoro-5-(4-iodophenyl)sulfanylphenyl]-4-methoxyoxane.

Molecular Properties

Compound Name4-[3-fluoro-5-(4-iodophenyl)sulfanylphenyl]-4-methoxyoxane
PubChem CID18996160
Molecular FormulaC18H18FIO2S
Molecular Weight444.31 g/mol
Exact Mass444.01
IUPAC Name4-[3-fluoro-5-(4-iodophenyl)sulfanylphenyl]-4-methoxyoxane
SMILESCOC1(c2cc(F)cc(Sc3ccc(I)cc3)c2)CCOCC1
InChIInChI=1S/C18H18FIO2S/c1-21-18(6-8-22-9-7-18)13-10-14(19)12-17(11-13)23-16-4-2-15(20)3-5-16/h2-5,10-12H,6-9H2,1H3
InChIKeyXMBPTMUZAGLWQD-UHFFFAOYSA-N
XLogP5.23
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.31
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[3-fluoro-5-(4-iodophenyl)sulfanylphenyl]-4-methoxyoxane 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-[3-fluoro-5-(4-iodophenyl)sulfanylphenyl]-4-methoxyoxane?
The IUPAC name of 4-[3-fluoro-5-(4-iodophenyl)sulfanylphenyl]-4-methoxyoxane (CID 18996160) is 4-[3-fluoro-5-(4-iodophenyl)sulfanylphenyl]-4-methoxyoxane.
What is the SMILES notation for 4-[3-fluoro-5-(4-iodophenyl)sulfanylphenyl]-4-methoxyoxane?
The canonical SMILES for 4-[3-fluoro-5-(4-iodophenyl)sulfanylphenyl]-4-methoxyoxane is COC1(c2cc(F)cc(Sc3ccc(I)cc3)c2)CCOCC1.
What is the InChIKey of 4-[3-fluoro-5-(4-iodophenyl)sulfanylphenyl]-4-methoxyoxane?
The InChIKey is XMBPTMUZAGLWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FIO2S/c1-21-18(6-8-22-9-7-18)13-10-14(19)12-17(11-13)23-16-4-2-15(20)3-5-16/h2-5,10-12H,6-9H2,1H3.
What are the key properties of 4-[3-fluoro-5-(4-iodophenyl)sulfanylphenyl]-4-methoxyoxane?
4-[3-fluoro-5-(4-iodophenyl)sulfanylphenyl]-4-methoxyoxane has a molecular weight of 444.31 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-5-(4-iodophenyl)sulfanylphenyl]-4-methoxyoxane is sourced from PubChem (CID 18996160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).