1-fluoro-4-[[2-methyl-2-(4-propan-2-ylsulfanylphenyl)propoxy]methyl]-2-phenoxybenzene

C26H29FO2S — CID 3068494

IUPAC1-fluoro-4-[[2-methyl-2-(4-propan-2-ylsulfanylphenyl)propoxy]methyl]-2-phenoxybenzene
SMILESCC(C)Sc1ccc(C(C)(C)COCc2ccc(F)c(Oc3ccccc3)c2)cc1
InChIInChI=1S/C26H29FO2S/c1-19(2)30-23-13-11-21(12-14-23)26(3,4)18-28-17-20-10-15-24(27)25(16-20)29-22-8-6-5-7-9-22/h5-16,19H,17-18H2,1-4H3
InChIKeyMOLYSLXGBVCOBL-UHFFFAOYSA-N
MW424.58 g/mol
LogP7.61
Rot. Bonds9

About 1-fluoro-4-[[2-methyl-2-(4-propan-2-ylsulfanylphenyl)propoxy]methyl]-2-phenoxybenzene

1-fluoro-4-[[2-methyl-2-(4-propan-2-ylsulfanylphenyl)propoxy]methyl]-2-phenoxybenzene (PubChem CID 3068494) has the molecular formula C26H29FO2S and a molecular weight of 424.58 g/mol. Its IUPAC name is 1-fluoro-4-[[2-methyl-2-(4-propan-2-ylsulfanylphenyl)propoxy]methyl]-2-phenoxybenzene.

Molecular Properties

Compound Name1-fluoro-4-[[2-methyl-2-(4-propan-2-ylsulfanylphenyl)propoxy]methyl]-2-phenoxybenzene
PubChem CID3068494
Molecular FormulaC26H29FO2S
Molecular Weight424.58 g/mol
Exact Mass424.19
IUPAC Name1-fluoro-4-[[2-methyl-2-(4-propan-2-ylsulfanylphenyl)propoxy]methyl]-2-phenoxybenzene
SMILESCC(C)Sc1ccc(C(C)(C)COCc2ccc(F)c(Oc3ccccc3)c2)cc1
InChIInChI=1S/C26H29FO2S/c1-19(2)30-23-13-11-21(12-14-23)26(3,4)18-28-17-20-10-15-24(27)25(16-20)29-22-8-6-5-7-9-22/h5-16,19H,17-18H2,1-4H3
InChIKeyMOLYSLXGBVCOBL-UHFFFAOYSA-N
XLogP7.61
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.58
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-[[2-methyl-2-(4-propan-2-ylsulfanylphenyl)propoxy]methyl]-2-phenoxybenzene?
The IUPAC name of 1-fluoro-4-[[2-methyl-2-(4-propan-2-ylsulfanylphenyl)propoxy]methyl]-2-phenoxybenzene (CID 3068494) is 1-fluoro-4-[[2-methyl-2-(4-propan-2-ylsulfanylphenyl)propoxy]methyl]-2-phenoxybenzene.
What is the SMILES notation for 1-fluoro-4-[[2-methyl-2-(4-propan-2-ylsulfanylphenyl)propoxy]methyl]-2-phenoxybenzene?
The canonical SMILES for 1-fluoro-4-[[2-methyl-2-(4-propan-2-ylsulfanylphenyl)propoxy]methyl]-2-phenoxybenzene is CC(C)Sc1ccc(C(C)(C)COCc2ccc(F)c(Oc3ccccc3)c2)cc1.
What is the InChIKey of 1-fluoro-4-[[2-methyl-2-(4-propan-2-ylsulfanylphenyl)propoxy]methyl]-2-phenoxybenzene?
The InChIKey is MOLYSLXGBVCOBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FO2S/c1-19(2)30-23-13-11-21(12-14-23)26(3,4)18-28-17-20-10-15-24(27)25(16-20)29-22-8-6-5-7-9-22/h5-16,19H,17-18H2,1-4H3.
What are the key properties of 1-fluoro-4-[[2-methyl-2-(4-propan-2-ylsulfanylphenyl)propoxy]methyl]-2-phenoxybenzene?
1-fluoro-4-[[2-methyl-2-(4-propan-2-ylsulfanylphenyl)propoxy]methyl]-2-phenoxybenzene has a molecular weight of 424.58 g/mol, XLogP of 7.61, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-[[2-methyl-2-(4-propan-2-ylsulfanylphenyl)propoxy]methyl]-2-phenoxybenzene is sourced from PubChem (CID 3068494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).