6-(ethylsulfanylmethyl)-2-(4-fluorophenyl)-3,4-diphenyloxan-4-ol

C26H27FO2S — CID 54613758

IUPAC6-(ethylsulfanylmethyl)-2-(4-fluorophenyl)-3,4-diphenyloxan-4-ol
SMILESCCSCC1CC(O)(c2ccccc2)C(c2ccccc2)C(c2ccc(F)cc2)O1
InChIInChI=1S/C26H27FO2S/c1-2-30-18-23-17-26(28,21-11-7-4-8-12-21)24(19-9-5-3-6-10-19)25(29-23)20-13-15-22(27)16-14-20/h3-16,23-25,28H,2,17-18H2,1H3
InChIKeyFSXDGPMVZPSKCM-UHFFFAOYSA-N
MW422.57 g/mol
LogP6.08
Rot. Bonds6

About 6-(ethylsulfanylmethyl)-2-(4-fluorophenyl)-3,4-diphenyloxan-4-ol

6-(ethylsulfanylmethyl)-2-(4-fluorophenyl)-3,4-diphenyloxan-4-ol (PubChem CID 54613758) has the molecular formula C26H27FO2S and a molecular weight of 422.57 g/mol. Its IUPAC name is 6-(ethylsulfanylmethyl)-2-(4-fluorophenyl)-3,4-diphenyloxan-4-ol.

Molecular Properties

Compound Name6-(ethylsulfanylmethyl)-2-(4-fluorophenyl)-3,4-diphenyloxan-4-ol
PubChem CID54613758
Molecular FormulaC26H27FO2S
Molecular Weight422.57 g/mol
Exact Mass422.17
IUPAC Name6-(ethylsulfanylmethyl)-2-(4-fluorophenyl)-3,4-diphenyloxan-4-ol
SMILESCCSCC1CC(O)(c2ccccc2)C(c2ccccc2)C(c2ccc(F)cc2)O1
InChIInChI=1S/C26H27FO2S/c1-2-30-18-23-17-26(28,21-11-7-4-8-12-21)24(19-9-5-3-6-10-19)25(29-23)20-13-15-22(27)16-14-20/h3-16,23-25,28H,2,17-18H2,1H3
InChIKeyFSXDGPMVZPSKCM-UHFFFAOYSA-N
XLogP6.08
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.57
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6-(ethylsulfanylmethyl)-2-(4-fluorophenyl)-3,4-diphenyloxan-4-ol 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 6-(ethylsulfanylmethyl)-2-(4-fluorophenyl)-3,4-diphenyloxan-4-ol?
The IUPAC name of 6-(ethylsulfanylmethyl)-2-(4-fluorophenyl)-3,4-diphenyloxan-4-ol (CID 54613758) is 6-(ethylsulfanylmethyl)-2-(4-fluorophenyl)-3,4-diphenyloxan-4-ol.
What is the SMILES notation for 6-(ethylsulfanylmethyl)-2-(4-fluorophenyl)-3,4-diphenyloxan-4-ol?
The canonical SMILES for 6-(ethylsulfanylmethyl)-2-(4-fluorophenyl)-3,4-diphenyloxan-4-ol is CCSCC1CC(O)(c2ccccc2)C(c2ccccc2)C(c2ccc(F)cc2)O1.
What is the InChIKey of 6-(ethylsulfanylmethyl)-2-(4-fluorophenyl)-3,4-diphenyloxan-4-ol?
The InChIKey is FSXDGPMVZPSKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FO2S/c1-2-30-18-23-17-26(28,21-11-7-4-8-12-21)24(19-9-5-3-6-10-19)25(29-23)20-13-15-22(27)16-14-20/h3-16,23-25,28H,2,17-18H2,1H3.
What are the key properties of 6-(ethylsulfanylmethyl)-2-(4-fluorophenyl)-3,4-diphenyloxan-4-ol?
6-(ethylsulfanylmethyl)-2-(4-fluorophenyl)-3,4-diphenyloxan-4-ol has a molecular weight of 422.57 g/mol, XLogP of 6.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(ethylsulfanylmethyl)-2-(4-fluorophenyl)-3,4-diphenyloxan-4-ol is sourced from PubChem (CID 54613758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).